3-chloro-5-[4-(phenylmethoxycarbonylamino)phenyl]benzoic acid

C21H16ClNO4 — CID 53229105

IUPAC3-chloro-5-[4-(phenylmethoxycarbonylamino)phenyl]benzoic acid
SMILESO=C(Nc1ccc(-c2cc(Cl)cc(C(=O)O)c2)cc1)OCc1ccccc1
InChIInChI=1S/C21H16ClNO4/c22-18-11-16(10-17(12-18)20(24)25)15-6-8-19(9-7-15)23-21(26)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,23,26)(H,24,25)
InChIKeyAKBLYTAFDFEIQB-UHFFFAOYSA-N
MW381.82 g/mol
LogP5.45
Rot. Bonds5

About 3-chloro-5-[4-(phenylmethoxycarbonylamino)phenyl]benzoic acid

3-chloro-5-[4-(phenylmethoxycarbonylamino)phenyl]benzoic acid (PubChem CID 53229105) has the molecular formula C21H16ClNO4 and a molecular weight of 381.82 g/mol. Its IUPAC name is 3-chloro-5-[4-(phenylmethoxycarbonylamino)phenyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-5-[4-(phenylmethoxycarbonylamino)phenyl]benzoic acid
PubChem CID53229105
Molecular FormulaC21H16ClNO4
Molecular Weight381.82 g/mol
Exact Mass381.08
IUPAC Name3-chloro-5-[4-(phenylmethoxycarbonylamino)phenyl]benzoic acid
SMILESO=C(Nc1ccc(-c2cc(Cl)cc(C(=O)O)c2)cc1)OCc1ccccc1
InChIInChI=1S/C21H16ClNO4/c22-18-11-16(10-17(12-18)20(24)25)15-6-8-19(9-7-15)23-21(26)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,23,26)(H,24,25)
InChIKeyAKBLYTAFDFEIQB-UHFFFAOYSA-N
XLogP5.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.82
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[4-(3-chloro-5-hydroxyphenyl)phenyl]carbamate
CID 53221594
5-[4-(phenylmethoxycarbonylamino)phenyl]pyridine-3-carboxylic acid
CID 53224753
benzyl N-[4-(4,6-dichloropyrimidin-2-yl)phenyl]carbamate
CID 22618116
benzyl N-[4-(3-fluoro-5-hydroxyphenyl)phenyl]carbamate
CID 53219805
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858
benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351
3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid
CID 130535415
5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid
CID 167716763
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid
CID 68546183
benzyl N-(3,5-dichloro-4-hydroxyphenyl)carbamate
CID 22048547
benzyl N-[4-(3-formyl-4-hydroxyphenyl)phenyl]carbamate
CID 53220686

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(phenylmethoxycarbonylamino)phenyl]benzoic acid?
The IUPAC name of 3-chloro-5-[4-(phenylmethoxycarbonylamino)phenyl]benzoic acid (CID 53229105) is 3-chloro-5-[4-(phenylmethoxycarbonylamino)phenyl]benzoic acid.
What is the SMILES notation for 3-chloro-5-[4-(phenylmethoxycarbonylamino)phenyl]benzoic acid?
The canonical SMILES for 3-chloro-5-[4-(phenylmethoxycarbonylamino)phenyl]benzoic acid is O=C(Nc1ccc(-c2cc(Cl)cc(C(=O)O)c2)cc1)OCc1ccccc1.
What is the InChIKey of 3-chloro-5-[4-(phenylmethoxycarbonylamino)phenyl]benzoic acid?
The InChIKey is AKBLYTAFDFEIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO4/c22-18-11-16(10-17(12-18)20(24)25)15-6-8-19(9-7-15)23-21(26)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,23,26)(H,24,25).
What are the key properties of 3-chloro-5-[4-(phenylmethoxycarbonylamino)phenyl]benzoic acid?
3-chloro-5-[4-(phenylmethoxycarbonylamino)phenyl]benzoic acid has a molecular weight of 381.82 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(phenylmethoxycarbonylamino)phenyl]benzoic acid is sourced from PubChem (CID 53229105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).