5-hydroxy-2-[4-(4-methoxyphenyl)-2,2-dimethylbutyl]-6-phenylpyridine-3,4-dicarboxylic acid

C26H27NO6 — CID 175920758

IUPAC5-hydroxy-2-[4-(4-methoxyphenyl)-2,2-dimethylbutyl]-6-phenylpyridine-3,4-dicarboxylic acid
SMILESCOc1ccc(CCC(C)(C)Cc2nc(-c3ccccc3)c(O)c(C(=O)O)c2C(=O)O)cc1
InChIInChI=1S/C26H27NO6/c1-26(2,14-13-16-9-11-18(33-3)12-10-16)15-19-20(24(29)30)21(25(31)32)23(28)22(27-19)17-7-5-4-6-8-17/h4-12,28H,13-15H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyFATBUDKMIXCRAW-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.06
Rot. Bonds9

About 5-hydroxy-2-[4-(4-methoxyphenyl)-2,2-dimethylbutyl]-6-phenylpyridine-3,4-dicarboxylic acid

5-hydroxy-2-[4-(4-methoxyphenyl)-2,2-dimethylbutyl]-6-phenylpyridine-3,4-dicarboxylic acid (PubChem CID 175920758) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is 5-hydroxy-2-[4-(4-methoxyphenyl)-2,2-dimethylbutyl]-6-phenylpyridine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2-[4-(4-methoxyphenyl)-2,2-dimethylbutyl]-6-phenylpyridine-3,4-dicarboxylic acid
PubChem CID175920758
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name5-hydroxy-2-[4-(4-methoxyphenyl)-2,2-dimethylbutyl]-6-phenylpyridine-3,4-dicarboxylic acid
SMILESCOc1ccc(CCC(C)(C)Cc2nc(-c3ccccc3)c(O)c(C(=O)O)c2C(=O)O)cc1
InChIInChI=1S/C26H27NO6/c1-26(2,14-13-16-9-11-18(33-3)12-10-16)15-19-20(24(29)30)21(25(31)32)23(28)22(27-19)17-7-5-4-6-8-17/h4-12,28H,13-15H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyFATBUDKMIXCRAW-UHFFFAOYSA-N
XLogP5.06
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-(2-methylsulfonylethyl)pyridine-3,4-dicarboxylic acid
CID 135331436
2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid
CID 122530743
6-butyl-5-hydroxy-2-(4-methoxyphenyl)pyridine-3,4-dicarboxylic acid
CID 175431890
5-hydroxy-3-methoxycarbonyl-2-[2-(4-methoxyphenyl)ethyl]-6-methylpyridine-4-carboxylic acid
CID 71252696
(2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid
CID 93380969
3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 18624156
1-(4-methoxyphenyl)-3-(4-phenylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3844950
2-anilino-4-(4-methoxyphenyl)-2-methylbutan-1-ol
CID 61047503
2-(4-methoxyanilino)-2-methyl-4-phenylbutan-1-ol
CID 61045480
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
N-[2-(4-methoxyphenyl)ethyl]-4-phenylthiadiazole-5-carboxamide
CID 45495678
4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 62231026

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[4-(4-methoxyphenyl)-2,2-dimethylbutyl]-6-phenylpyridine-3,4-dicarboxylic acid?
The IUPAC name of 5-hydroxy-2-[4-(4-methoxyphenyl)-2,2-dimethylbutyl]-6-phenylpyridine-3,4-dicarboxylic acid (CID 175920758) is 5-hydroxy-2-[4-(4-methoxyphenyl)-2,2-dimethylbutyl]-6-phenylpyridine-3,4-dicarboxylic acid.
What is the SMILES notation for 5-hydroxy-2-[4-(4-methoxyphenyl)-2,2-dimethylbutyl]-6-phenylpyridine-3,4-dicarboxylic acid?
The canonical SMILES for 5-hydroxy-2-[4-(4-methoxyphenyl)-2,2-dimethylbutyl]-6-phenylpyridine-3,4-dicarboxylic acid is COc1ccc(CCC(C)(C)Cc2nc(-c3ccccc3)c(O)c(C(=O)O)c2C(=O)O)cc1.
What is the InChIKey of 5-hydroxy-2-[4-(4-methoxyphenyl)-2,2-dimethylbutyl]-6-phenylpyridine-3,4-dicarboxylic acid?
The InChIKey is FATBUDKMIXCRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6/c1-26(2,14-13-16-9-11-18(33-3)12-10-16)15-19-20(24(29)30)21(25(31)32)23(28)22(27-19)17-7-5-4-6-8-17/h4-12,28H,13-15H2,1-3H3,(H,29,30)(H,31,32).
What are the key properties of 5-hydroxy-2-[4-(4-methoxyphenyl)-2,2-dimethylbutyl]-6-phenylpyridine-3,4-dicarboxylic acid?
5-hydroxy-2-[4-(4-methoxyphenyl)-2,2-dimethylbutyl]-6-phenylpyridine-3,4-dicarboxylic acid has a molecular weight of 449.50 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[4-(4-methoxyphenyl)-2,2-dimethylbutyl]-6-phenylpyridine-3,4-dicarboxylic acid is sourced from PubChem (CID 175920758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).