[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate

C23H16ClNO3 — CID 39115127

IUPAC[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate
SMILESCOc1ccccc1/C(C#N)=C\c1cccc(OC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H16ClNO3/c1-27-22-8-3-2-7-21(22)18(15-25)13-16-5-4-6-20(14-16)28-23(26)17-9-11-19(24)12-10-17/h2-14H,1H3/b18-13-
InChIKeyNSIKZHOYMGUHTE-AQTBWJFISA-N
MW389.84 g/mol
LogP5.63
Rot. Bonds5

About [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate

[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate (PubChem CID 39115127) has the molecular formula C23H16ClNO3 and a molecular weight of 389.84 g/mol. Its IUPAC name is [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate
PubChem CID39115127
Molecular FormulaC23H16ClNO3
Molecular Weight389.84 g/mol
Exact Mass389.08
IUPAC Name[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate
SMILESCOc1ccccc1/C(C#N)=C\c1cccc(OC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H16ClNO3/c1-27-22-8-3-2-7-21(22)18(15-25)13-16-5-4-6-20(14-16)28-23(26)17-9-11-19(24)12-10-17/h2-14H,1H3/b18-13-
InChIKeyNSIKZHOYMGUHTE-AQTBWJFISA-N
XLogP5.63
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.84
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-chlorobenzoate
CID 39115126
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3,4-dimethylbenzoate
CID 39115103
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] pyridine-4-carboxylate
CID 39115129
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate
CID 39115210
[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
CID 39115537
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate
CID 39114983
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate
CID 39115141
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate
CID 39115104
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 19170568
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate
CID 39115430
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
[3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
CID 3509711

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate (CID 39115127) is [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate is COc1ccccc1/C(C#N)=C\c1cccc(OC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate?
The InChIKey is NSIKZHOYMGUHTE-AQTBWJFISA-N. The full InChI is InChI=1S/C23H16ClNO3/c1-27-22-8-3-2-7-21(22)18(15-25)13-16-5-4-6-20(14-16)28-23(26)17-9-11-19(24)12-10-17/h2-14H,1H3/b18-13-.
What are the key properties of [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate?
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate has a molecular weight of 389.84 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 39115127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).