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

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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).