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CID 42208064

PubChem CID
42208064
Structure
CID 42208064_small.png
Molecular Formula
Status
Non-live
Molecular Weight
393.8 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42208064.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-3-[3-[(3-chlorophenyl)methoxy]phenyl]-2-(4-methoxyphenyl)prop-2-enoate

2.1.2 InChI

InChI=1S/C23H19ClO4/c1-27-20-10-8-18(9-11-20)22(23(25)26)14-16-4-3-7-21(13-16)28-15-17-5-2-6-19(24)12-17/h2-14H,15H2,1H3,(H,25,26)/p-1/b22-14-

2.1.3 InChIKey

RSDLIEDMRHHNIY-HMAPJEAMSA-M

2.1.4 SMILES

COC1=CC=C(C=C1)/C(=C/C2=CC(=CC=C2)OCC3=CC(=CC=C3)Cl)/C(=O)[O-]

2.2 Molecular Formula

C23H18ClO4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
393.8 g/mol
Property Name
XLogP3-AA
Property Value
6.2
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
393.0893617 g/mol
Property Name
Monoisotopic Mass
Property Value
393.0893617 g/mol
Property Name
Topological Polar Surface Area
Property Value
58.6 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
521
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
1
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