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Benzoic acid, 2,4-dichloro-, 4-(bis(1-methylethyl)amino)-2-(1-naphthalenyl)butyl ester, hydrochloride

PubChem CID
3088887
Structure
Benzoic acid, 2,4-dichloro-, 4-(bis(1-methylethyl)amino)-2-(1-naphthalenyl)butyl ester, hydrochloride_small.png
Benzoic acid, 2,4-dichloro-, 4-(bis(1-methylethyl)amino)-2-(1-naphthalenyl)butyl ester, hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • SR 44225 A
  • 119585-06-7
  • Benzoic acid, 2,4-dichloro-, 4-(bis(1-methylethyl)amino)-2-(1-naphthalenyl)butyl ester, hydrochloride
  • DTXSID80923021
  • 4-[Di(propan-2-yl)amino]-2-(naphthalen-1-yl)butyl 2,4-dichlorobenzoate--hydrogen chloride (1/1)
Molecular Weight
508.9 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzoic acid, 2,4-dichloro-, 4-(bis(1-methylethyl)amino)-2-(1-naphthalenyl)butyl ester, hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[di(propan-2-yl)amino]-2-naphthalen-1-ylbutyl] 2,4-dichlorobenzoate;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C27H31Cl2NO2.ClH/c1-18(2)30(19(3)4)15-14-21(24-11-7-9-20-8-5-6-10-23(20)24)17-32-27(31)25-13-12-22(28)16-26(25)29;/h5-13,16,18-19,21H,14-15,17H2,1-4H3;1H
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

FPGZDMMSXRYQFY-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC(C)N(CCC(COC(=O)C1=C(C=C(C=C1)Cl)Cl)C2=CC=CC3=CC=CC=C32)C(C)C.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C27H32Cl3NO2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

119585-06-7

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
508.9 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
507.149862 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
507.149862 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
29.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
33
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
576
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Toxicity

6.1 Toxicological Information

6.1.1 Acute Effects

7 Literature

7.1 Consolidated References

8 Classification

8.1 ChemIDplus

9 Information Sources

  1. ChemIDplus
    Benzoic acid, 2,4-dichloro-, 4-(bis(1-methylethyl)amino)-2-(1-naphthalenyl)butyl ester, hydrochloride
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0119585067
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    4-[Di(propan-2-yl)amino]-2-(naphthalen-1-yl)butyl 2,4-dichlorobenzoate--hydrogen chloride (1/1)
    https://comptox.epa.gov/dashboard/DTXSID80923021
  3. Wikidata
    4-[Di(propan-2-yl)amino]-2-(naphthalen-1-yl)butyl 2,4-dichlorobenzoate--hydrogen chloride (1/1)
    https://www.wikidata.org/wiki/Q82896876
  4. PubChem
CONTENTS