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CID 44640914

PubChem CID
44640914
Structure
CID 44640914_small.png
Molecular Formula
Status
Non-live
Molecular Weight
420.8 g/mol
Dates
  • Create:
    2010-03-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44640914.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl 2-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxyacetate

2.1.2 InChI

InChI=1S/C24H17ClO5/c25-18-11-12-20-19(13-18)22(27)24(23(30-20)17-9-5-2-6-10-17)29-15-21(26)28-14-16-7-3-1-4-8-16/h1-13H,14-15H2

2.1.3 InChIKey

ZDRQFONRXZWLRB-UHFFFAOYSA-N

2.1.4 SMILES

C1=CC=C(C=C1)COC(=O)COC2=C(OC3=C(C2=O)C=C(C=C3)Cl)C4=CC=CC=C4

2.2 Molecular Formula

C24H17ClO5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
420.8 g/mol
Property Name
XLogP3-AA
Property Value
5.4
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
420.0764513 g/mol
Property Name
Monoisotopic Mass
Property Value
420.0764513 g/mol
Property Name
Topological Polar Surface Area
Property Value
61.8A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
648
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS