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

C18H14Cl2N2O4 — CID 162742943

IUPAC4-[4-cyano-6-[(2,6-dichloro-3-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid
SMILESCc1ccc(Cl)c(Cc2cc(C#N)c(O)c(C(=O)CCC(=O)O)n2)c1Cl
InChIInChI=1S/C18H14Cl2N2O4/c1-9-2-3-13(19)12(16(9)20)7-11-6-10(8-21)18(26)17(22-11)14(23)4-5-15(24)25/h2-3,6,26H,4-5,7H2,1H3,(H,24,25)
InChIKeyBPFWUQDKBONANG-UHFFFAOYSA-N
MW393.23 g/mol
LogP3.91
Rot. Bonds6

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

4-[4-cyano-6-[(2,6-dichloro-3-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid (PubChem CID 162742943) has the molecular formula C18H14Cl2N2O4 and a molecular weight of 393.23 g/mol. Its IUPAC name is 4-[4-cyano-6-[(2,6-dichloro-3-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-cyano-6-[(2,6-dichloro-3-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid
PubChem CID162742943
Molecular FormulaC18H14Cl2N2O4
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name4-[4-cyano-6-[(2,6-dichloro-3-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid
SMILESCc1ccc(Cl)c(Cc2cc(C#N)c(O)c(C(=O)CCC(=O)O)n2)c1Cl
InChIInChI=1S/C18H14Cl2N2O4/c1-9-2-3-13(19)12(16(9)20)7-11-6-10(8-21)18(26)17(22-11)14(23)4-5-15(24)25/h2-3,6,26H,4-5,7H2,1H3,(H,24,25)
InChIKeyBPFWUQDKBONANG-UHFFFAOYSA-N
XLogP3.91
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[4-cyano-6-[(4-cyano-2,6-dimethylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid
CID 162742435
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
ethyl 4-[6-(2-chloro-4-methylphenyl)-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743055
2-(2,6-dichloro-3-cyanophenyl)acetic acid
CID 121278950
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-(3-cyano-2-hydroxy-5-phenylphenyl)-4-oxobutanoic acid
CID 162742607
4-(7-benzyl-4-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoic acid
CID 167491962
2-(aminomethyl)-3-chloro-6-methylphenol
CID 84766114

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-6-[(2,6-dichloro-3-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-cyano-6-[(2,6-dichloro-3-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid (CID 162742943) is 4-[4-cyano-6-[(2,6-dichloro-3-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-cyano-6-[(2,6-dichloro-3-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-cyano-6-[(2,6-dichloro-3-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid is Cc1ccc(Cl)c(Cc2cc(C#N)c(O)c(C(=O)CCC(=O)O)n2)c1Cl.
What is the InChIKey of 4-[4-cyano-6-[(2,6-dichloro-3-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid?
The InChIKey is BPFWUQDKBONANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O4/c1-9-2-3-13(19)12(16(9)20)7-11-6-10(8-21)18(26)17(22-11)14(23)4-5-15(24)25/h2-3,6,26H,4-5,7H2,1H3,(H,24,25).
What are the key properties of 4-[4-cyano-6-[(2,6-dichloro-3-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid?
4-[4-cyano-6-[(2,6-dichloro-3-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid has a molecular weight of 393.23 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-6-[(2,6-dichloro-3-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid is sourced from PubChem (CID 162742943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).