(2R)-2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoic acid

C16H12ClNO3 — CID 125499750

IUPAC(2R)-2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoic acid
SMILESC#Cc1ccc(Cl)cc1-c1ccn([C@H](C)C(=O)O)c(=O)c1
InChIInChI=1S/C16H12ClNO3/c1-3-11-4-5-13(17)9-14(11)12-6-7-18(15(19)8-12)10(2)16(20)21/h1,4-10H,2H3,(H,20,21)/t10-/m1/s1
InChIKeyILDSDALXHBOACU-SNVBAGLBSA-N
MW301.73 g/mol
LogP2.80
Rot. Bonds3

About (2R)-2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoic acid

(2R)-2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoic acid (PubChem CID 125499750) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is (2R)-2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoic acid
PubChem CID125499750
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name(2R)-2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoic acid
SMILESC#Cc1ccc(Cl)cc1-c1ccn([C@H](C)C(=O)O)c(=O)c1
InChIInChI=1S/C16H12ClNO3/c1-3-11-4-5-13(17)9-14(11)12-6-7-18(15(19)8-12)10(2)16(20)21/h1,4-10H,2H3,(H,20,21)/t10-/m1/s1
InChIKeyILDSDALXHBOACU-SNVBAGLBSA-N
XLogP2.80
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoylamino]ethyl]benzoic acid
CID 142795592
2-[4-[(E)-2-(4-chlorophenyl)ethenyl]-2-oxo-1-pyridinyl]propanoic acid
CID 82063259
6-[2-[4-(5-chloro-2-cyanophenyl)-2-oxo-1-pyridinyl]propanoylamino]-2-methyl-3-oxoindazole-1-carboxylic acid
CID 118877858
2-(7-chloro-4-oxoquinolin-1-yl)propanoic acid
CID 53269466
methyl (2S)-2-[4-(2,5-dichlorophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoate
CID 118106583
2-[4-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-3-phenylpropanoic acid
CID 126663492
tert-butyl 4-[[(2R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]propanoyl]amino]benzoate
CID 125499721
tert-butyl 2-[5-chloro-4-(5-chloro-2-cyanophenyl)-2-oxo-1-pyridinyl]propanoate
CID 145050275
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
CID 82344620
(2R)-2-(7-chloroindol-1-yl)propanoic acid
CID 107427806
2-(5-methyl-2-oxo-1-pyridinyl)propanoic acid
CID 82143352
ethane;[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate;methane
CID 144729150

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoic acid?
The IUPAC name of (2R)-2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoic acid (CID 125499750) is (2R)-2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoic acid.
What is the SMILES notation for (2R)-2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoic acid?
The canonical SMILES for (2R)-2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoic acid is C#Cc1ccc(Cl)cc1-c1ccn([C@H](C)C(=O)O)c(=O)c1.
What is the InChIKey of (2R)-2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoic acid?
The InChIKey is ILDSDALXHBOACU-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H12ClNO3/c1-3-11-4-5-13(17)9-14(11)12-6-7-18(15(19)8-12)10(2)16(20)21/h1,4-10H,2H3,(H,20,21)/t10-/m1/s1.
What are the key properties of (2R)-2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoic acid?
(2R)-2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoic acid has a molecular weight of 301.73 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(5-chloro-2-ethynylphenyl)-2-oxo-1-pyridinyl]propanoic acid is sourced from PubChem (CID 125499750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).