4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid

C15H12ClNO4 — CID 29299845

IUPAC4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C15H12ClNO4/c16-11-6-7-12(14(18)19)13(8-11)17-15(20)21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,20)(H,18,19)
InChIKeyQWCJAHVNRQXIJE-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.79
Rot. Bonds4

About 4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid

4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid (PubChem CID 29299845) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is 4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid
PubChem CID29299845
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C15H12ClNO4/c16-11-6-7-12(14(18)19)13(8-11)17-15(20)21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,20)(H,18,19)
InChIKeyQWCJAHVNRQXIJE-UHFFFAOYSA-N
XLogP3.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[(2-phenylacetyl)amino]benzoic acid
CID 3880553
5-amino-2-chloro-4-(phenylmethoxycarbonylamino)benzoic acid
CID 20636250
4-fluoro-3-(phenylmethoxycarbonylamino)benzoic acid
CID 60827338
5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid
CID 167716763
benzyl N-(5-bromo-2-fluorophenyl)carbamate;5-bromo-2-fluorobenzoic acid
CID 158287877
5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169471866
benzyl N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]carbamate
CID 60596320
benzyl N-(5-bromo-2-fluorophenyl)carbamate
CID 58686891
4-chloro-2-[[2-(4-hydroxyphenyl)acetyl]amino]benzoic acid
CID 28934159
benzyl N-(2-iodophenyl)carbamate
CID 10959121
benzyl N-(2-bromophenyl)carbamate
CID 4935706
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid
CID 165498809

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid?
The IUPAC name of 4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid (CID 29299845) is 4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid?
The canonical SMILES for 4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid is O=C(Nc1cc(Cl)ccc1C(=O)O)OCc1ccccc1.
What is the InChIKey of 4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid?
The InChIKey is QWCJAHVNRQXIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c16-11-6-7-12(14(18)19)13(8-11)17-15(20)21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,20)(H,18,19).
What are the key properties of 4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid?
4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid has a molecular weight of 305.72 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 29299845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).