2-[1-[2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoylamino]ethyl]benzoic acid

C25H21ClN2O4 — CID 142795592

IUPAC2-[1-[2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoylamino]ethyl]benzoic acid
SMILESC#Cc1ccc(Cl)cc1-c1ccn(C(C)C(=O)NC(C)c2ccccc2C(=O)O)c(=O)c1
InChIInChI=1S/C25H21ClN2O4/c1-4-17-9-10-19(26)14-22(17)18-11-12-28(23(29)13-18)16(3)24(30)27-15(2)20-7-5-6-8-21(20)25(31)32/h1,5-16H,2-3H3,(H,27,30)(H,31,32)
InChIKeyKHCIHARLZQGQSP-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.29
Rot. Bonds6

About 2-[1-[2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoylamino]ethyl]benzoic acid

2-[1-[2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoylamino]ethyl]benzoic acid (PubChem CID 142795592) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 2-[1-[2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoylamino]ethyl]benzoic acid
PubChem CID142795592
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name2-[1-[2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoylamino]ethyl]benzoic acid
SMILESC#Cc1ccc(Cl)cc1-c1ccn(C(C)C(=O)NC(C)c2ccccc2C(=O)O)c(=O)c1
InChIInChI=1S/C25H21ClN2O4/c1-4-17-9-10-19(26)14-22(17)18-11-12-28(23(29)13-18)16(3)24(30)27-15(2)20-7-5-6-8-21(20)25(31)32/h1,5-16H,2-3H3,(H,27,30)(H,31,32)
InChIKeyKHCIHARLZQGQSP-UHFFFAOYSA-N
XLogP4.29
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-[2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoylamino]ethyl]benzoic 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

(2R)-2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoic acid
CID 125499750
6-[2-[4-(5-chloro-2-cyanophenyl)-2-oxo-1-pyridinyl]propanoylamino]-2-methyl-3-oxoindazole-1-carboxylic acid
CID 118877858
methyl (2S)-2-[4-(2,5-dichlorophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoate
CID 118106583
5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid
CID 23444449
2-(1-hydroxy-2-methylpropyl)benzoic acid
CID 83388039
[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55926372
4-chloro-2-phenylbenzoic acid
CID 11424784
4-chloro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 63512040
5-chloro-2-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethynyl]benzoic acid
CID 71534440
(2S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 8751687
2-[1-(2,5-dichlorophenyl)ethylamino]benzoic acid
CID 43322111
2-[4-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-3-phenylpropanoic acid
CID 126663492

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoylamino]ethyl]benzoic acid?
The IUPAC name of 2-[1-[2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoylamino]ethyl]benzoic acid (CID 142795592) is 2-[1-[2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-[1-[2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoylamino]ethyl]benzoic acid?
The canonical SMILES for 2-[1-[2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoylamino]ethyl]benzoic acid is C#Cc1ccc(Cl)cc1-c1ccn(C(C)C(=O)NC(C)c2ccccc2C(=O)O)c(=O)c1.
What is the InChIKey of 2-[1-[2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoylamino]ethyl]benzoic acid?
The InChIKey is KHCIHARLZQGQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-4-17-9-10-19(26)14-22(17)18-11-12-28(23(29)13-18)16(3)24(30)27-15(2)20-7-5-6-8-21(20)25(31)32/h1,5-16H,2-3H3,(H,27,30)(H,31,32).
What are the key properties of 2-[1-[2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoylamino]ethyl]benzoic acid?
2-[1-[2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoylamino]ethyl]benzoic acid has a molecular weight of 448.91 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoylamino]ethyl]benzoic acid is sourced from PubChem (CID 142795592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).