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

C25H27NO3 — CID 39113383

IUPAC[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-cyclohexylpropanoate
SMILESCOc1ccccc1/C(C#N)=C\c1ccc(OC(=O)CCC2CCCCC2)cc1
InChIInChI=1S/C25H27NO3/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/h5-6,9-12,14-15,17,19H,2-4,7-8,13,16H2,1H3/b21-17-
InChIKeyGKIQVHWGTQTWQP-FXBPSFAMSA-N
MW389.50 g/mol
LogP6.03
Rot. Bonds7

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

[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-cyclohexylpropanoate (PubChem CID 39113383) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-cyclohexylpropanoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-cyclohexylpropanoate
PubChem CID39113383
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-cyclohexylpropanoate
SMILESCOc1ccccc1/C(C#N)=C\c1ccc(OC(=O)CCC2CCCCC2)cc1
InChIInChI=1S/C25H27NO3/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/h5-6,9-12,14-15,17,19H,2-4,7-8,13,16H2,1H3/b21-17-
InChIKeyGKIQVHWGTQTWQP-FXBPSFAMSA-N
XLogP6.03
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 56.03
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

[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]phenyl] (E)-3-phenylprop-2-enoate
CID 39113486
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 39114369
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3-cyclohexylpropanoate
CID 39115479
4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate
CID 69270180
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate
CID 39115141
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-methoxyphenoxy)acetate
CID 19217944
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 39114380
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate
CID 39114076
N-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-2-methoxybenzamide
CID 108549239
(E)-2-(2-ethyl-3-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 102248897

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-cyclohexylpropanoate?
The IUPAC name of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-cyclohexylpropanoate (CID 39113383) is [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-cyclohexylpropanoate.
What is the SMILES notation for [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-cyclohexylpropanoate?
The canonical SMILES for [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-cyclohexylpropanoate is COc1ccccc1/C(C#N)=C\c1ccc(OC(=O)CCC2CCCCC2)cc1.
What is the InChIKey of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-cyclohexylpropanoate?
The InChIKey is GKIQVHWGTQTWQP-FXBPSFAMSA-N. The full InChI is InChI=1S/C25H27NO3/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/h5-6,9-12,14-15,17,19H,2-4,7-8,13,16H2,1H3/b21-17-.
What are the key properties of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-cyclohexylpropanoate?
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-cyclohexylpropanoate has a molecular weight of 389.50 g/mol, XLogP of 6.03, 7 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] 3-cyclohexylpropanoate is sourced from PubChem (CID 39113383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).