4-[5-(3-chloro-2,4,5-trideuterio-6-methylphenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid

C16H14ClNO4 — CID 158756644

IUPAC4-[5-(3-chloro-2,4,5-trideuterio-6-methylphenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid
SMILES[2H]c1c([2H])c(Cl)c([2H])c(-c2cnc(C(=O)CCC(=O)O)c(O)c2)c1C
InChIInChI=1S/C16H14ClNO4/c1-9-2-3-11(17)7-12(9)10-6-14(20)16(18-8-10)13(19)4-5-15(21)22/h2-3,6-8,20H,4-5H2,1H3,(H,21,22)/i2D,3D,7D
InChIKeyIODQZDUDUNPGLW-XJWKXDPXSA-N
MW322.76 g/mol
LogP3.46
Rot. Bonds5

About 4-[5-(3-chloro-2,4,5-trideuterio-6-methylphenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid

4-[5-(3-chloro-2,4,5-trideuterio-6-methylphenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid (PubChem CID 158756644) has the molecular formula C16H14ClNO4 and a molecular weight of 322.76 g/mol. Its IUPAC name is 4-[5-(3-chloro-2,4,5-trideuterio-6-methylphenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(3-chloro-2,4,5-trideuterio-6-methylphenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid
PubChem CID158756644
Molecular FormulaC16H14ClNO4
Molecular Weight322.76 g/mol
Exact Mass322.08
IUPAC Name4-[5-(3-chloro-2,4,5-trideuterio-6-methylphenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid
SMILES[2H]c1c([2H])c(Cl)c([2H])c(-c2cnc(C(=O)CCC(=O)O)c(O)c2)c1C
InChIInChI=1S/C16H14ClNO4/c1-9-2-3-11(17)7-12(9)10-6-14(20)16(18-8-10)13(19)4-5-15(21)22/h2-3,6-8,20H,4-5H2,1H3,(H,21,22)/i2D,3D,7D
InChIKeyIODQZDUDUNPGLW-XJWKXDPXSA-N
XLogP3.46
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[5-(3-chloro-2,4,5-trideuterio-6-methylphenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[3-hydroxy-5-(4-methylphenyl)-2-pyridinyl]-4-oxobutanoic acid
CID 59634167
4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-N,N-dimethyl-4-oxobutanamide;4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid
CID 161264557
4-[5-(4-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid
CID 59634166
1-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]pentane-1,4-dione
CID 148501489
2-[[5-(5-chloro-2-methylphenyl)-3-hydroxypyridine-2-carbonyl]-deuterioamino]acetic acid
CID 140848117
4-(3,5-dichloro-2-pyridinyl)-4-oxobutanoic acid
CID 79780666
5-(5-chloro-2-hydroxyphenyl)-3-hydroxypyridine-2-carboxylic acid;ethane
CID 142369382
5-(2,4-dichlorophenyl)-3-hydroxypyridine-2-carboxylic acid
CID 133093044
3-hydroxy-5-(2,4,6-trichlorophenyl)pyridine-2-carboxylic acid
CID 133092347
4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-N-methyl-4-oxobutanamide
CID 160943915
4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanamide
CID 158403612
CID 145160322
CID 145160322

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-2,4,5-trideuterio-6-methylphenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(3-chloro-2,4,5-trideuterio-6-methylphenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid (CID 158756644) is 4-[5-(3-chloro-2,4,5-trideuterio-6-methylphenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(3-chloro-2,4,5-trideuterio-6-methylphenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(3-chloro-2,4,5-trideuterio-6-methylphenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid is [2H]c1c([2H])c(Cl)c([2H])c(-c2cnc(C(=O)CCC(=O)O)c(O)c2)c1C.
What is the InChIKey of 4-[5-(3-chloro-2,4,5-trideuterio-6-methylphenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid?
The InChIKey is IODQZDUDUNPGLW-XJWKXDPXSA-N. The full InChI is InChI=1S/C16H14ClNO4/c1-9-2-3-11(17)7-12(9)10-6-14(20)16(18-8-10)13(19)4-5-15(21)22/h2-3,6-8,20H,4-5H2,1H3,(H,21,22)/i2D,3D,7D.
What are the key properties of 4-[5-(3-chloro-2,4,5-trideuterio-6-methylphenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid?
4-[5-(3-chloro-2,4,5-trideuterio-6-methylphenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid has a molecular weight of 322.76 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloro-2,4,5-trideuterio-6-methylphenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid is sourced from PubChem (CID 158756644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).