2-(4-chloro-N-phenylmethoxycarbonylanilino)acetic acid

C16H14ClNO4 — CID 60825920

IUPAC2-(4-chloro-N-phenylmethoxycarbonylanilino)acetic acid
SMILESO=C(O)CN(C(=O)OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO4/c17-13-6-8-14(9-7-13)18(10-15(19)20)16(21)22-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20)
InChIKeyJYQFBQNNPASTDR-UHFFFAOYSA-N
MW319.74 g/mol
LogP3.57
Rot. Bonds5

About 2-(4-chloro-N-phenylmethoxycarbonylanilino)acetic acid

2-(4-chloro-N-phenylmethoxycarbonylanilino)acetic acid (PubChem CID 60825920) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is 2-(4-chloro-N-phenylmethoxycarbonylanilino)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-N-phenylmethoxycarbonylanilino)acetic acid
PubChem CID60825920
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Name2-(4-chloro-N-phenylmethoxycarbonylanilino)acetic acid
SMILESO=C(O)CN(C(=O)OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO4/c17-13-6-8-14(9-7-13)18(10-15(19)20)16(21)22-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20)
InChIKeyJYQFBQNNPASTDR-UHFFFAOYSA-N
XLogP3.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-amino-N-phenylmethoxycarbonylanilino)acetic acid
CID 18919523
2-(N-(2-oxo-2-phenylmethoxyacetyl)anilino)acetic acid
CID 68865167
2-[4-chloro-N-(phenylcarbamoyl)anilino]acetic acid
CID 60829611
2-[furan-2-yl(phenylmethoxycarbonyl)amino]acetic acid
CID 54412250
benzyl N-(4-chlorophenyl)-N-[(2S)-1-oxopropan-2-yl]carbamate
CID 54159732
2-(N-(2-aminobenzoyl)-4-chloroanilino)acetic acid
CID 61214109
benzyl N-[4-(aminomethyl)phenyl]-N-(nitrosomethyl)carbamate
CID 91479548
(4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate
CID 20525023
benzyl N-(4-chloro-3-oxobutyl)-N-(4-methylphenyl)carbamate
CID 104700936
ethyl 2-(4-chloro-N-(2-phenylacetyl)anilino)acetate
CID 14856955
(4-chlorophenyl)methyl N,N-dimethylcarbamate
CID 12963457
benzyl N-amino-N-phenylcarbamate
CID 54267520

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-phenylmethoxycarbonylanilino)acetic acid?
The IUPAC name of 2-(4-chloro-N-phenylmethoxycarbonylanilino)acetic acid (CID 60825920) is 2-(4-chloro-N-phenylmethoxycarbonylanilino)acetic acid.
What is the SMILES notation for 2-(4-chloro-N-phenylmethoxycarbonylanilino)acetic acid?
The canonical SMILES for 2-(4-chloro-N-phenylmethoxycarbonylanilino)acetic acid is O=C(O)CN(C(=O)OCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloro-N-phenylmethoxycarbonylanilino)acetic acid?
The InChIKey is JYQFBQNNPASTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4/c17-13-6-8-14(9-7-13)18(10-15(19)20)16(21)22-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20).
What are the key properties of 2-(4-chloro-N-phenylmethoxycarbonylanilino)acetic acid?
2-(4-chloro-N-phenylmethoxycarbonylanilino)acetic acid has a molecular weight of 319.74 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-phenylmethoxycarbonylanilino)acetic acid is sourced from PubChem (CID 60825920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).