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

C24H19NO4 — CID 39115537

IUPAC[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
SMILESCOc1ccc(/C(C#N)=C\c2cccc(OC(=O)c3ccccc3OC)c2)cc1
InChIInChI=1S/C24H19NO4/c1-27-20-12-10-18(11-13-20)19(16-25)14-17-6-5-7-21(15-17)29-24(26)22-8-3-4-9-23(22)28-2/h3-15H,1-2H3/b19-14-
InChIKeyKTGBVMCXMFLFDK-RGEXLXHISA-N
MW385.42 g/mol
LogP4.99
Rot. Bonds6

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

[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate (PubChem CID 39115537) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is [3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
PubChem CID39115537
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Name[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
SMILESCOc1ccc(/C(C#N)=C\c2cccc(OC(=O)c3ccccc3OC)c2)cc1
InChIInChI=1S/C24H19NO4/c1-27-20-12-10-18(11-13-20)19(16-25)14-17-6-5-7-21(15-17)29-24(26)22-8-3-4-9-23(22)28-2/h3-15H,1-2H3/b19-14-
InChIKeyKTGBVMCXMFLFDK-RGEXLXHISA-N
XLogP4.99
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-phenylethenyl]phenyl] 2-methoxybenzoate
CID 39114983
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate
CID 39115210
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate
CID 39115127
[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-methoxyphenyl)ethenyl]phenyl] 3-chlorobenzoate
CID 39115126
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
CID 39113074
[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-chloroacetate
CID 39115519
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 19170568
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 39114663
[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate
CID 39115578
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate
CID 39114979

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate?
The IUPAC name of [3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate (CID 39115537) is [3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate.
What is the SMILES notation for [3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate?
The canonical SMILES for [3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate is COc1ccc(/C(C#N)=C\c2cccc(OC(=O)c3ccccc3OC)c2)cc1.
What is the InChIKey of [3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate?
The InChIKey is KTGBVMCXMFLFDK-RGEXLXHISA-N. The full InChI is InChI=1S/C24H19NO4/c1-27-20-12-10-18(11-13-20)19(16-25)14-17-6-5-7-21(15-17)29-24(26)22-8-3-4-9-23(22)28-2/h3-15H,1-2H3/b19-14-.
What are the key properties of [3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate?
[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate has a molecular weight of 385.42 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate is sourced from PubChem (CID 39115537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).