3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid

C17H14ClNO4 — CID 68604703

IUPAC3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
SMILESO=C(NC(=Cc1ccccc1Cl)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H14ClNO4/c18-14-9-5-4-8-13(14)10-15(16(20)21)19-17(22)23-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,19,22)(H,20,21)
InChIKeyFBPYSUSNVQHAEH-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.69
Rot. Bonds5

About 3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid

3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid (PubChem CID 68604703) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
PubChem CID68604703
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
SMILESO=C(NC(=Cc1ccccc1Cl)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H14ClNO4/c18-14-9-5-4-8-13(14)10-15(16(20)21)19-17(22)23-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,19,22)(H,20,21)
InChIKeyFBPYSUSNVQHAEH-UHFFFAOYSA-N
XLogP3.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)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

Related Compounds

(E)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid
CID 68606579
(Z)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid
CID 68606576
(E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid
CID 22329418
benzyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate
CID 6532384
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
(Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 126568037
benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate
CID 24978272
[(Z)-3-carboxy-3-(phenylmethoxycarbonylamino)prop-2-enyl]-(hydroxymethyl)-oxophosphanium
CID 71087261
benzyl N-[(Z)-1-phenylprop-1-enyl]carbamate
CID 44603837
2-chloro-N-[(E)-2-phenyl-1-phenylmethoxyethenyl]benzamide
CID 143726718

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid?
The IUPAC name of 3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid (CID 68604703) is 3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid?
The canonical SMILES for 3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid is O=C(NC(=Cc1ccccc1Cl)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid?
The InChIKey is FBPYSUSNVQHAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c18-14-9-5-4-8-13(14)10-15(16(20)21)19-17(22)23-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,19,22)(H,20,21).
What are the key properties of 3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid?
3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid has a molecular weight of 331.76 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid is sourced from PubChem (CID 68604703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).