4-[5-butyl-2-(4-methylphenyl)-3-pyridinyl]benzoic acid

C23H23NO2 — CID 138654004

IUPAC4-[5-butyl-2-(4-methylphenyl)-3-pyridinyl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(C)cc2)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H23NO2/c1-3-4-5-17-14-21(18-10-12-20(13-11-18)23(25)26)22(24-15-17)19-8-6-16(2)7-9-19/h6-15H,3-5H2,1-2H3,(H,25,26)
InChIKeyCELFYFWDQDRBNQ-UHFFFAOYSA-N
MW345.44 g/mol
LogP5.76
Rot. Bonds6

About 4-[5-butyl-2-(4-methylphenyl)-3-pyridinyl]benzoic acid

4-[5-butyl-2-(4-methylphenyl)-3-pyridinyl]benzoic acid (PubChem CID 138654004) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-[5-butyl-2-(4-methylphenyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[5-butyl-2-(4-methylphenyl)-3-pyridinyl]benzoic acid
PubChem CID138654004
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name4-[5-butyl-2-(4-methylphenyl)-3-pyridinyl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(C)cc2)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H23NO2/c1-3-4-5-17-14-21(18-10-12-20(13-11-18)23(25)26)22(24-15-17)19-8-6-16(2)7-9-19/h6-15H,3-5H2,1-2H3,(H,25,26)
InChIKeyCELFYFWDQDRBNQ-UHFFFAOYSA-N
XLogP5.76
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.44
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-butyl-2-(4-methylphenyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[5-butyl-2-(4-methylphenyl)-3-pyridinyl]benzoic acid (CID 138654004) is 4-[5-butyl-2-(4-methylphenyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[5-butyl-2-(4-methylphenyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[5-butyl-2-(4-methylphenyl)-3-pyridinyl]benzoic acid is CCCCc1cnc(-c2ccc(C)cc2)c(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[5-butyl-2-(4-methylphenyl)-3-pyridinyl]benzoic acid?
The InChIKey is CELFYFWDQDRBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2/c1-3-4-5-17-14-21(18-10-12-20(13-11-18)23(25)26)22(24-15-17)19-8-6-16(2)7-9-19/h6-15H,3-5H2,1-2H3,(H,25,26).
What are the key properties of 4-[5-butyl-2-(4-methylphenyl)-3-pyridinyl]benzoic acid?
4-[5-butyl-2-(4-methylphenyl)-3-pyridinyl]benzoic acid has a molecular weight of 345.44 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-butyl-2-(4-methylphenyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 138654004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).