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

C25H19NO3 — CID 39113486

IUPAC[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESCOc1ccccc1/C(C#N)=C\c1ccc(OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H19NO3/c1-28-24-10-6-5-9-23(24)21(18-26)17-20-11-14-22(15-12-20)29-25(27)16-13-19-7-3-2-4-8-19/h2-17H,1H3/b16-13+,21-17-
InChIKeyLXIYMEIRIURDJG-ZXRZTKJZSA-N
MW381.43 g/mol
LogP5.38
Rot. Bonds6

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

[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 39113486) has the molecular formula C25H19NO3 and a molecular weight of 381.43 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] (E)-3-phenylprop-2-enoate
PubChem CID39113486
Molecular FormulaC25H19NO3
Molecular Weight381.43 g/mol
Exact Mass381.14
IUPAC Name[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESCOc1ccccc1/C(C#N)=C\c1ccc(OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H19NO3/c1-28-24-10-6-5-9-23(24)21(18-26)17-20-11-14-22(15-12-20)29-25(27)16-13-19-7-3-2-4-8-19/h2-17H,1H3/b16-13+,21-17-
InChIKeyLXIYMEIRIURDJG-ZXRZTKJZSA-N
XLogP5.38
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.43
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
CID 39113074
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2,2-trichloroacetate
CID 39113423
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 39114453
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 39114230
[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 3550111
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 39114232
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-cyclohexylpropanoate
CID 39113383
[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 135711628
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate
CID 39115104
[4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19211686
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19170645
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 39114380

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] (E)-3-phenylprop-2-enoate (CID 39113486) is [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] (E)-3-phenylprop-2-enoate is COc1ccccc1/C(C#N)=C\c1ccc(OC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is LXIYMEIRIURDJG-ZXRZTKJZSA-N. The full InChI is InChI=1S/C25H19NO3/c1-28-24-10-6-5-9-23(24)21(18-26)17-20-11-14-22(15-12-20)29-25(27)16-13-19-7-3-2-4-8-19/h2-17H,1H3/b16-13+,21-17-.
What are the key properties of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] (E)-3-phenylprop-2-enoate?
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 381.43 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 39113486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).