3-chloro-4-[1-(phenylmethoxycarbonylamino)ethyl]benzoic acid

C17H16ClNO4 — CID 22120599

IUPAC3-chloro-4-[1-(phenylmethoxycarbonylamino)ethyl]benzoic acid
SMILESCC(NC(=O)OCc1ccccc1)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C17H16ClNO4/c1-11(14-8-7-13(16(20)21)9-15(14)18)19-17(22)23-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,22)(H,20,21)
InChIKeyUKCBXVHFJUCYCW-UHFFFAOYSA-N
MW333.77 g/mol
LogP4.03
Rot. Bonds5

About 3-chloro-4-[1-(phenylmethoxycarbonylamino)ethyl]benzoic acid

3-chloro-4-[1-(phenylmethoxycarbonylamino)ethyl]benzoic acid (PubChem CID 22120599) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is 3-chloro-4-[1-(phenylmethoxycarbonylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[1-(phenylmethoxycarbonylamino)ethyl]benzoic acid
PubChem CID22120599
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name3-chloro-4-[1-(phenylmethoxycarbonylamino)ethyl]benzoic acid
SMILESCC(NC(=O)OCc1ccccc1)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C17H16ClNO4/c1-11(14-8-7-13(16(20)21)9-15(14)18)19-17(22)23-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,22)(H,20,21)
InChIKeyUKCBXVHFJUCYCW-UHFFFAOYSA-N
XLogP4.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[1-(4-carbonochloridoyl-2-fluorophenyl)ethyl]carbamate
CID 22120504
benzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate
CID 130164899
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
benzyl N-[(1S)-1-(6-chloropyridazin-3-yl)ethyl]carbamate
CID 26370266
(3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 91182663
5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]furan-2-carboxylic acid
CID 11701995
benzyl N-[(2S)-5-chloro-3,3-dihydroxy-4-oxopentan-2-yl]carbamate
CID 71773534
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
CID 130581025
4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid
CID 171856230
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(phenylmethoxycarbonylamino)ethyl]benzoic acid?
The IUPAC name of 3-chloro-4-[1-(phenylmethoxycarbonylamino)ethyl]benzoic acid (CID 22120599) is 3-chloro-4-[1-(phenylmethoxycarbonylamino)ethyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[1-(phenylmethoxycarbonylamino)ethyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[1-(phenylmethoxycarbonylamino)ethyl]benzoic acid is CC(NC(=O)OCc1ccccc1)c1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[1-(phenylmethoxycarbonylamino)ethyl]benzoic acid?
The InChIKey is UKCBXVHFJUCYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-11(14-8-7-13(16(20)21)9-15(14)18)19-17(22)23-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 3-chloro-4-[1-(phenylmethoxycarbonylamino)ethyl]benzoic acid?
3-chloro-4-[1-(phenylmethoxycarbonylamino)ethyl]benzoic acid has a molecular weight of 333.77 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(phenylmethoxycarbonylamino)ethyl]benzoic acid is sourced from PubChem (CID 22120599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).