(4-cyanophenyl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate

C17H12ClNO2 — CID 6055047

IUPAC(4-cyanophenyl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESN#Cc1ccc(COC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C17H12ClNO2/c18-16-4-2-1-3-15(16)9-10-17(20)21-12-14-7-5-13(11-19)6-8-14/h1-10H,12H2/b10-9+
InChIKeyLLSUVQGJYGLFLU-MDZDMXLPSA-N
MW297.74 g/mol
LogP3.97
Rot. Bonds4

About (4-cyanophenyl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate

(4-cyanophenyl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 6055047) has the molecular formula C17H12ClNO2 and a molecular weight of 297.74 g/mol. Its IUPAC name is (4-cyanophenyl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID6055047
Molecular FormulaC17H12ClNO2
Molecular Weight297.74 g/mol
Exact Mass297.06
IUPAC Name(4-cyanophenyl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESN#Cc1ccc(COC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C17H12ClNO2/c18-16-4-2-1-3-15(16)9-10-17(20)21-12-14-7-5-13(11-19)6-8-14/h1-10H,12H2/b10-9+
InChIKeyLLSUVQGJYGLFLU-MDZDMXLPSA-N
XLogP3.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-cyanophenyl)methyl (E)-3-(2-chlorophenyl)prop-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

(4-cyanophenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613119
(4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate
CID 3898761
amino (E)-3-(2-chlorophenyl)prop-2-enoate
CID 10012953
methyl 5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 2511826
(E)-3-(2-chlorophenyl)-N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]prop-2-enehydrazide
CID 24636166
2-phenoxyethyl 3-(2-chlorophenyl)prop-2-enoate
CID 4980822
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022261
(4-methylphenyl)methyl 3-(2-hydroxyphenyl)prop-2-enoate
CID 54312549
(4-cyanophenyl)methyl 2-amino-6-chlorobenzoate
CID 63663640
(3-cyanophenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 24558024
benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105
benzyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 140721856

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of (4-cyanophenyl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate (CID 6055047) is (4-cyanophenyl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for (4-cyanophenyl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for (4-cyanophenyl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate is N#Cc1ccc(COC(=O)/C=C/c2ccccc2Cl)cc1.
What is the InChIKey of (4-cyanophenyl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is LLSUVQGJYGLFLU-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H12ClNO2/c18-16-4-2-1-3-15(16)9-10-17(20)21-12-14-7-5-13(11-19)6-8-14/h1-10H,12H2/b10-9+.
What are the key properties of (4-cyanophenyl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate?
(4-cyanophenyl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 297.74 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 6055047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).