3-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid

C15H12ClN3O2 — CID 174813249

IUPAC3-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid
SMILES[N-]=[N+]=NC(CC(=O)O)(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN3O2/c16-13-8-6-12(7-9-13)15(18-19-17,10-14(20)21)11-4-2-1-3-5-11/h1-9H,10H2,(H,20,21)
InChIKeyHDGQBYAHBOJRRS-UHFFFAOYSA-N
MW301.73 g/mol
LogP4.37
Rot. Bonds5

About 3-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid

3-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid (PubChem CID 174813249) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 3-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid
PubChem CID174813249
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name3-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid
SMILES[N-]=[N+]=NC(CC(=O)O)(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN3O2/c16-13-8-6-12(7-9-13)15(18-19-17,10-14(20)21)11-4-2-1-3-5-11/h1-9H,10H2,(H,20,21)
InChIKeyHDGQBYAHBOJRRS-UHFFFAOYSA-N
XLogP4.37
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3-azido-3-(4-chlorophenyl)-3-phenylpropanoic 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

diethyl 2-azido-2-phenylpropanedioate
CID 14066098
5-(4-chlorophenyl)-5-phenylhexanoic acid
CID 70553770
1-chloro-4-tritylbenzene
CID 14737307
(3R)-3-azido-4-(4-chlorophenyl)butanoic acid
CID 154996934
1-chloro-4-[diisocyanato(phenyl)methyl]benzene
CID 141414118
1-chloro-4-[dichloro(phenyl)methyl]benzene
CID 11000180
ethyl 2-(4-chlorophenyl)-2-methoxy-2-phenylacetate
CID 54148277
2,2-bis(4-chlorophenyl)-1,4-diphenylbutane-1,4-dione
CID 167435249
bis(4-chlorophenyl)-phenylmethanamine
CID 134589032
(1R)-1-(4-chlorophenyl)-1-phenylpropane-1,3-diol
CID 71352218
4-amino-3-(4-chlorophenyl)-3-ethylpentanoic acid
CID 66097085
(3R)-4-azido-3-(4-chlorophenyl)butanoic acid
CID 10999111

Frequently Asked Questions

What is the IUPAC name of 3-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid?
The IUPAC name of 3-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid (CID 174813249) is 3-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid.
What is the SMILES notation for 3-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid?
The canonical SMILES for 3-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid is [N-]=[N+]=NC(CC(=O)O)(c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid?
The InChIKey is HDGQBYAHBOJRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c16-13-8-6-12(7-9-13)15(18-19-17,10-14(20)21)11-4-2-1-3-5-11/h1-9H,10H2,(H,20,21).
What are the key properties of 3-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid?
3-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid has a molecular weight of 301.73 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid is sourced from PubChem (CID 174813249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).