(E)-3-[3-(2-phenylethylcarbamoyl)-5-prop-2-enylphenyl]prop-2-enoic acid

C21H21NO3 — CID 135304526

IUPAC(E)-3-[3-(2-phenylethylcarbamoyl)-5-prop-2-enylphenyl]prop-2-enoic acid
SMILESC=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C21H21NO3/c1-2-6-17-13-18(9-10-20(23)24)15-19(14-17)21(25)22-12-11-16-7-4-3-5-8-16/h2-5,7-10,13-15H,1,6,11-12H2,(H,22,25)(H,23,24)/b10-9+
InChIKeyNSKRGXNUWPMSGB-MDZDMXLPSA-N
MW335.40 g/mol
LogP3.49
Rot. Bonds8

About (E)-3-[3-(2-phenylethylcarbamoyl)-5-prop-2-enylphenyl]prop-2-enoic acid

(E)-3-[3-(2-phenylethylcarbamoyl)-5-prop-2-enylphenyl]prop-2-enoic acid (PubChem CID 135304526) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (E)-3-[3-(2-phenylethylcarbamoyl)-5-prop-2-enylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2-phenylethylcarbamoyl)-5-prop-2-enylphenyl]prop-2-enoic acid
PubChem CID135304526
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(E)-3-[3-(2-phenylethylcarbamoyl)-5-prop-2-enylphenyl]prop-2-enoic acid
SMILESC=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C21H21NO3/c1-2-6-17-13-18(9-10-20(23)24)15-19(14-17)21(25)22-12-11-16-7-4-3-5-8-16/h2-5,7-10,13-15H,1,6,11-12H2,(H,22,25)(H,23,24)/b10-9+
InChIKeyNSKRGXNUWPMSGB-MDZDMXLPSA-N
XLogP3.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[3-(2-phenylethylcarbamoyl)-5-prop-2-enylphenyl]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-phenylethylcarbamoyl)-5-prop-2-enylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2-phenylethylcarbamoyl)-5-prop-2-enylphenyl]prop-2-enoic acid (CID 135304526) is (E)-3-[3-(2-phenylethylcarbamoyl)-5-prop-2-enylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2-phenylethylcarbamoyl)-5-prop-2-enylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2-phenylethylcarbamoyl)-5-prop-2-enylphenyl]prop-2-enoic acid is C=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCCc2ccccc2)c1.
What is the InChIKey of (E)-3-[3-(2-phenylethylcarbamoyl)-5-prop-2-enylphenyl]prop-2-enoic acid?
The InChIKey is NSKRGXNUWPMSGB-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H21NO3/c1-2-6-17-13-18(9-10-20(23)24)15-19(14-17)21(25)22-12-11-16-7-4-3-5-8-16/h2-5,7-10,13-15H,1,6,11-12H2,(H,22,25)(H,23,24)/b10-9+.
What are the key properties of (E)-3-[3-(2-phenylethylcarbamoyl)-5-prop-2-enylphenyl]prop-2-enoic acid?
(E)-3-[3-(2-phenylethylcarbamoyl)-5-prop-2-enylphenyl]prop-2-enoic acid has a molecular weight of 335.40 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-phenylethylcarbamoyl)-5-prop-2-enylphenyl]prop-2-enoic acid is sourced from PubChem (CID 135304526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).