2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid

C16H12ClNO2 — CID 17058462

IUPAC2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid
SMILESO=C(O)c1cc(NCC#Cc2ccccc2)ccc1Cl
InChIInChI=1S/C16H12ClNO2/c17-15-9-8-13(11-14(15)16(19)20)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,18H,10H2,(H,19,20)
InChIKeyBKVXIEBQRWQAKL-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.50
Rot. Bonds3

About 2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid

2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid (PubChem CID 17058462) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid
PubChem CID17058462
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid
SMILESO=C(O)c1cc(NCC#Cc2ccccc2)ccc1Cl
InChIInChI=1S/C16H12ClNO2/c17-15-9-8-13(11-14(15)16(19)20)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,18H,10H2,(H,19,20)
InChIKeyBKVXIEBQRWQAKL-UHFFFAOYSA-N
XLogP3.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-phenylprop-2-ynylamino)benzoic acid
CID 13017537
5-[(2-aminoacetyl)amino]-2-chlorobenzoic acid
CID 43714080
2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
CID 43736351
4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline
CID 63487578
3-iodo-N-(3-phenylprop-2-ynyl)aniline
CID 62340514
2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid
CID 106528384
5-[(2-anilinoacetyl)amino]-2-chlorobenzoic acid
CID 60861944
2-chloro-5-[(3-methoxy-2-methylpropyl)amino]benzoic acid
CID 116501087
3-ethyl-N-(3-phenylprop-2-ynyl)aniline
CID 62339172
5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid
CID 83230245
3-N,3-N,4-trimethyl-1-N-(3-phenylprop-2-ynyl)benzene-1,3-diamine
CID 115378046
2-chloro-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylamino]benzoic acid
CID 6502002

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid?
The IUPAC name of 2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid (CID 17058462) is 2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid.
What is the SMILES notation for 2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid?
The canonical SMILES for 2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid is O=C(O)c1cc(NCC#Cc2ccccc2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid?
The InChIKey is BKVXIEBQRWQAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c17-15-9-8-13(11-14(15)16(19)20)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,18H,10H2,(H,19,20).
What are the key properties of 2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid?
2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid has a molecular weight of 285.73 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid is sourced from PubChem (CID 17058462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).