2-chloro-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid

C18H16ClNO4 — CID 169471850

IUPAC2-chloro-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
SMILESO=C(NCC=Cc1cccc(C(=O)O)c1Cl)OCc1ccccc1
InChIInChI=1S/C18H16ClNO4/c19-16-14(8-4-10-15(16)17(21)22)9-5-11-20-18(23)24-12-13-6-2-1-3-7-13/h1-10H,11-12H2,(H,20,23)(H,21,22)
InChIKeyOJQMMZIXFHZHBO-UHFFFAOYSA-N
MW345.78 g/mol
LogP3.98
Rot. Bonds6

About 2-chloro-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid

2-chloro-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid (PubChem CID 169471850) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is 2-chloro-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
PubChem CID169471850
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name2-chloro-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
SMILESO=C(NCC=Cc1cccc(C(=O)O)c1Cl)OCc1ccccc1
InChIInChI=1S/C18H16ClNO4/c19-16-14(8-4-10-15(16)17(21)22)9-5-11-20-18(23)24-12-13-6-2-1-3-7-13/h1-10H,11-12H2,(H,20,23)(H,21,22)
InChIKeyOJQMMZIXFHZHBO-UHFFFAOYSA-N
XLogP3.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-chloro-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic 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

2-amino-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472046
5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169471866
benzyl N-(3-naphthalen-1-ylprop-2-enyl)carbamate
CID 169471773
benzyl N-[3-(2-ethylphenyl)prop-2-enyl]carbamate
CID 169471140
benzyl N-[3-(2-chloro-3-pyridinyl)prop-2-enyl]carbamate
CID 169471062
2-methoxy-6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472202
benzyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471204
benzyl N-[3-(2-methoxyphenyl)prop-2-enyl]carbamate
CID 169471209
benzyl N-[3-[2-(2-aminoethyl)phenyl]prop-2-enyl]carbamate
CID 169471644
benzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate
CID 169471287
4-methoxy-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472199
5-methoxy-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472200

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
The IUPAC name of 2-chloro-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid (CID 169471850) is 2-chloro-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid.
What is the SMILES notation for 2-chloro-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
The canonical SMILES for 2-chloro-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid is O=C(NCC=Cc1cccc(C(=O)O)c1Cl)OCc1ccccc1.
What is the InChIKey of 2-chloro-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
The InChIKey is OJQMMZIXFHZHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4/c19-16-14(8-4-10-15(16)17(21)22)9-5-11-20-18(23)24-12-13-6-2-1-3-7-13/h1-10H,11-12H2,(H,20,23)(H,21,22).
What are the key properties of 2-chloro-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
2-chloro-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid has a molecular weight of 345.78 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid is sourced from PubChem (CID 169471850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).