4-[5-butyl-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid

C24H25NO3 — CID 138532415

IUPAC4-[5-butyl-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid
SMILESCCCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)c(C)c2)c1
InChIInChI=1S/C24H25NO3/c1-4-5-6-17-14-22(19-9-12-21(24(26)27)16(2)13-19)23(25-15-17)18-7-10-20(28-3)11-8-18/h7-15H,4-6H2,1-3H3,(H,26,27)
InChIKeyKAGQGRVQLNCIDE-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.77
Rot. Bonds7

About 4-[5-butyl-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid

4-[5-butyl-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid (PubChem CID 138532415) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[5-butyl-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-butyl-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid
PubChem CID138532415
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name4-[5-butyl-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid
SMILESCCCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)c(C)c2)c1
InChIInChI=1S/C24H25NO3/c1-4-5-6-17-14-22(19-9-12-21(24(26)27)16(2)13-19)23(25-15-17)18-7-10-20(28-3)11-8-18/h7-15H,4-6H2,1-3H3,(H,26,27)
InChIKeyKAGQGRVQLNCIDE-UHFFFAOYSA-N
XLogP5.77
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-butyl-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid?
The IUPAC name of 4-[5-butyl-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid (CID 138532415) is 4-[5-butyl-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[5-butyl-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[5-butyl-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid is CCCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)c(C)c2)c1.
What is the InChIKey of 4-[5-butyl-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid?
The InChIKey is KAGQGRVQLNCIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3/c1-4-5-6-17-14-22(19-9-12-21(24(26)27)16(2)13-19)23(25-15-17)18-7-10-20(28-3)11-8-18/h7-15H,4-6H2,1-3H3,(H,26,27).
What are the key properties of 4-[5-butyl-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid?
4-[5-butyl-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid has a molecular weight of 375.47 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-butyl-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid is sourced from PubChem (CID 138532415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).