2-butyl-1-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyridine-4-carboxylic acid

C24H23NO5 — CID 23352078

IUPAC2-butyl-1-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyridine-4-carboxylic acid
SMILESCCCCc1cc(C(=O)O)cc(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H23NO5/c1-2-3-6-19-13-18(23(27)28)14-22(26)25(19)15-16-9-11-17(12-10-16)20-7-4-5-8-21(20)24(29)30/h4-5,7-14H,2-3,6,15H2,1H3,(H,27,28)(H,29,30)
InChIKeyNKKPPXALRJNREZ-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.30
Rot. Bonds8

About 2-butyl-1-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyridine-4-carboxylic acid

2-butyl-1-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyridine-4-carboxylic acid (PubChem CID 23352078) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-butyl-1-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-1-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyridine-4-carboxylic acid
PubChem CID23352078
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name2-butyl-1-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyridine-4-carboxylic acid
SMILESCCCCc1cc(C(=O)O)cc(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H23NO5/c1-2-3-6-19-13-18(23(27)28)14-22(26)25(19)15-16-9-11-17(12-10-16)20-7-4-5-8-21(20)24(29)30/h4-5,7-14H,2-3,6,15H2,1H3,(H,27,28)(H,29,30)
InChIKeyNKKPPXALRJNREZ-UHFFFAOYSA-N
XLogP4.30
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyridine-4-carboxylic acid?
The IUPAC name of 2-butyl-1-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyridine-4-carboxylic acid (CID 23352078) is 2-butyl-1-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyridine-4-carboxylic acid.
What is the SMILES notation for 2-butyl-1-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyridine-4-carboxylic acid?
The canonical SMILES for 2-butyl-1-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyridine-4-carboxylic acid is CCCCc1cc(C(=O)O)cc(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-butyl-1-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyridine-4-carboxylic acid?
The InChIKey is NKKPPXALRJNREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5/c1-2-3-6-19-13-18(23(27)28)14-22(26)25(19)15-16-9-11-17(12-10-16)20-7-4-5-8-21(20)24(29)30/h4-5,7-14H,2-3,6,15H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-butyl-1-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyridine-4-carboxylic acid?
2-butyl-1-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyridine-4-carboxylic acid has a molecular weight of 405.45 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyridine-4-carboxylic acid is sourced from PubChem (CID 23352078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).