4-[4-cyano-6-[(4-cyano-2,6-dimethylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid

C20H17N3O4 — CID 162742435

IUPAC4-[4-cyano-6-[(4-cyano-2,6-dimethylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid
SMILESCc1cc(C#N)cc(C)c1Cc1cc(C#N)c(O)c(C(=O)CCC(=O)O)n1
InChIInChI=1S/C20H17N3O4/c1-11-5-13(9-21)6-12(2)16(11)8-15-7-14(10-22)20(27)19(23-15)17(24)3-4-18(25)26/h5-7,27H,3-4,8H2,1-2H3,(H,25,26)
InChIKeyICFGREKYQQUDNK-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.79
Rot. Bonds6

About 4-[4-cyano-6-[(4-cyano-2,6-dimethylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid

4-[4-cyano-6-[(4-cyano-2,6-dimethylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid (PubChem CID 162742435) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 4-[4-cyano-6-[(4-cyano-2,6-dimethylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-cyano-6-[(4-cyano-2,6-dimethylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid
PubChem CID162742435
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name4-[4-cyano-6-[(4-cyano-2,6-dimethylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid
SMILESCc1cc(C#N)cc(C)c1Cc1cc(C#N)c(O)c(C(=O)CCC(=O)O)n1
InChIInChI=1S/C20H17N3O4/c1-11-5-13(9-21)6-12(2)16(11)8-15-7-14(10-22)20(27)19(23-15)17(24)3-4-18(25)26/h5-7,27H,3-4,8H2,1-2H3,(H,25,26)
InChIKeyICFGREKYQQUDNK-UHFFFAOYSA-N
XLogP2.79
TPSA135.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-cyano-6-[(4-cyano-2,6-dimethylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[4-cyano-6-[(2,6-dichloro-3-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid
CID 162742943
ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742626
ethyl 4-[4-cyano-6-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743019
ethyl 4-[6-[(2-benzylphenyl)methyl]-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742775
ethyl 4-[4-cyano-3-hydroxy-6-[[2-methoxy-6-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742728
2-(2-chloro-4-cyano-6-methylphenyl)acetic acid
CID 119008534
ethyl 4-[6-(2-chloro-4-methylphenyl)-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743055
4-(6-benzyl-4-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoic acid
CID 167492067
4-[4-cyano-7-(2-fluoro-3-methylphenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid
CID 167492175
4-(7-benzyl-4-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoic acid
CID 167491962
4-(3-cyano-2-hydroxy-5-phenylphenyl)-4-oxobutanoic acid
CID 162742607
6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid
CID 65454851

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-6-[(4-cyano-2,6-dimethylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-cyano-6-[(4-cyano-2,6-dimethylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid (CID 162742435) is 4-[4-cyano-6-[(4-cyano-2,6-dimethylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-cyano-6-[(4-cyano-2,6-dimethylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-cyano-6-[(4-cyano-2,6-dimethylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid is Cc1cc(C#N)cc(C)c1Cc1cc(C#N)c(O)c(C(=O)CCC(=O)O)n1.
What is the InChIKey of 4-[4-cyano-6-[(4-cyano-2,6-dimethylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid?
The InChIKey is ICFGREKYQQUDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-11-5-13(9-21)6-12(2)16(11)8-15-7-14(10-22)20(27)19(23-15)17(24)3-4-18(25)26/h5-7,27H,3-4,8H2,1-2H3,(H,25,26).
What are the key properties of 4-[4-cyano-6-[(4-cyano-2,6-dimethylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid?
4-[4-cyano-6-[(4-cyano-2,6-dimethylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid has a molecular weight of 363.37 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-6-[(4-cyano-2,6-dimethylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid is sourced from PubChem (CID 162742435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).