2-cyano-4-phenyl-3-(1-phenylethyl)pent-2-enoate

C20H18NO2- — CID 22388741

IUPAC2-cyano-4-phenyl-3-(1-phenylethyl)pent-2-enoate
SMILESCC(C(=C(C#N)C(=O)[O-])C(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H19NO2/c1-14(16-9-5-3-6-10-16)19(18(13-21)20(22)23)15(2)17-11-7-4-8-12-17/h3-12,14-15H,1-2H3,(H,22,23)/p-1
InChIKeyGVTRQQVABKLNSX-UHFFFAOYSA-M
MW304.37 g/mol
LogP3.16
Rot. Bonds5

About 2-cyano-4-phenyl-3-(1-phenylethyl)pent-2-enoate

2-cyano-4-phenyl-3-(1-phenylethyl)pent-2-enoate (PubChem CID 22388741) has the molecular formula C20H18NO2- and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-cyano-4-phenyl-3-(1-phenylethyl)pent-2-enoate.

Molecular Properties

Compound Name2-cyano-4-phenyl-3-(1-phenylethyl)pent-2-enoate
PubChem CID22388741
Molecular FormulaC20H18NO2-
Molecular Weight304.37 g/mol
Exact Mass304.13
IUPAC Name2-cyano-4-phenyl-3-(1-phenylethyl)pent-2-enoate
SMILESCC(C(=C(C#N)C(=O)[O-])C(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H19NO2/c1-14(16-9-5-3-6-10-16)19(18(13-21)20(22)23)15(2)17-11-7-4-8-12-17/h3-12,14-15H,1-2H3,(H,22,23)/p-1
InChIKeyGVTRQQVABKLNSX-UHFFFAOYSA-M
XLogP3.16
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-cyano-4-phenyl-3-(1-phenylethyl)pent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-ethyl-4-phenylpent-2-enoic acid
CID 70301287
cesium 2-phenylpropanoate
CID 23721405
azanium 2-phenylpropanoate
CID 146635852
2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025
2-cyanoethyl 2-phenylpropanoate
CID 172839466
bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414
potassium (3S)-3-cyano-3-phenylpropanoate
CID 44817960
potassium trifluoro(2-phenylpropanoyl)boranuide
CID 154711234
2-cyano-3-hydroxy-N-(2-phenylpropyl)but-2-enamide
CID 67839967
(Z)-2-cyano-4-phenylpent-2-enoic acid
CID 107293057

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-phenyl-3-(1-phenylethyl)pent-2-enoate?
The IUPAC name of 2-cyano-4-phenyl-3-(1-phenylethyl)pent-2-enoate (CID 22388741) is 2-cyano-4-phenyl-3-(1-phenylethyl)pent-2-enoate.
What is the SMILES notation for 2-cyano-4-phenyl-3-(1-phenylethyl)pent-2-enoate?
The canonical SMILES for 2-cyano-4-phenyl-3-(1-phenylethyl)pent-2-enoate is CC(C(=C(C#N)C(=O)[O-])C(C)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-cyano-4-phenyl-3-(1-phenylethyl)pent-2-enoate?
The InChIKey is GVTRQQVABKLNSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19NO2/c1-14(16-9-5-3-6-10-16)19(18(13-21)20(22)23)15(2)17-11-7-4-8-12-17/h3-12,14-15H,1-2H3,(H,22,23)/p-1.
What are the key properties of 2-cyano-4-phenyl-3-(1-phenylethyl)pent-2-enoate?
2-cyano-4-phenyl-3-(1-phenylethyl)pent-2-enoate has a molecular weight of 304.37 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-phenyl-3-(1-phenylethyl)pent-2-enoate is sourced from PubChem (CID 22388741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).