3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid

C17H14ClNO4 — CID 91114768

IUPAC3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid
SMILESO=C(N=C(Cc1ccc(Cl)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H14ClNO4/c18-14-8-6-12(7-9-14)10-15(16(20)21)19-17(22)23-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,20,21)
InChIKeyYGZICVHUKKCEPS-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.74
Rot. Bonds5

About 3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid

3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid (PubChem CID 91114768) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid
PubChem CID91114768
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid
SMILESO=C(N=C(Cc1ccc(Cl)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H14ClNO4/c18-14-8-6-12(7-9-14)10-15(16(20)21)19-17(22)23-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,20,21)
InChIKeyYGZICVHUKKCEPS-UHFFFAOYSA-N
XLogP3.74
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic 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

benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate
CID 123514330
benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate
CID 10472737
ethyl (2S,4Z)-4-(4-chlorophenyl)-2-hydroxy-4-phenylmethoxycarbonyliminobutanoate
CID 135055215
2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid
CID 54000944
methyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 90824064
methyl 3-(4-amino-3,5-dimethylphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 123841249
benzyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370884
ethyl (2S,3R,4Z)-4-(4-chlorophenyl)-2-hydroxy-3-methyl-4-phenylmethoxycarbonyliminobutanoate
CID 135054702
(4-chlorophenyl)methyl 2-naphthalen-1-ylacetate
CID 165364396
(4-chlorophenyl)methyl 2-(4-aminophenyl)acetate
CID 61323404
1-[4-(4-chlorophenoxy)phenyl]-3-phenylpropan-2-one
CID 157438044
methyl 3-(2-chlorophenyl)-3-phenylmethoxycarbonyliminopropanoate
CID 91318831

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid (CID 91114768) is 3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid is O=C(N=C(Cc1ccc(Cl)cc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid?
The InChIKey is YGZICVHUKKCEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c18-14-8-6-12(7-9-14)10-15(16(20)21)19-17(22)23-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,20,21).
What are the key properties of 3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid?
3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid has a molecular weight of 331.76 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid is sourced from PubChem (CID 91114768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).