4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]-2-methylbenzoic acid

C25H25F2NO4 — CID 138532324

IUPAC4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]-2-methylbenzoic acid
SMILESCOCCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(C)c2)c1
InChIInChI=1S/C25H25F2NO4/c1-15-10-17(7-8-19(15)25(29)30)20-11-16(6-4-5-9-31-2)14-28-23(20)18-12-21(26)24(32-3)22(27)13-18/h7-8,10-14H,4-6,9H2,1-3H3,(H,29,30)
InChIKeyBGEQMRQHUYGXAY-UHFFFAOYSA-N
MW441.47 g/mol
LogP5.68
Rot. Bonds9

About 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]-2-methylbenzoic acid

4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]-2-methylbenzoic acid (PubChem CID 138532324) has the molecular formula C25H25F2NO4 and a molecular weight of 441.47 g/mol. Its IUPAC name is 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]-2-methylbenzoic acid
PubChem CID138532324
Molecular FormulaC25H25F2NO4
Molecular Weight441.47 g/mol
Exact Mass441.18
IUPAC Name4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]-2-methylbenzoic acid
SMILESCOCCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(C)c2)c1
InChIInChI=1S/C25H25F2NO4/c1-15-10-17(7-8-19(15)25(29)30)20-11-16(6-4-5-9-31-2)14-28-23(20)18-12-21(26)24(32-3)22(27)13-18/h7-8,10-14H,4-6,9H2,1-3H3,(H,29,30)
InChIKeyBGEQMRQHUYGXAY-UHFFFAOYSA-N
XLogP5.68
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]-2-methylbenzoic acid (CID 138532324) is 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]-2-methylbenzoic acid is COCCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(C)c2)c1.
What is the InChIKey of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]-2-methylbenzoic acid?
The InChIKey is BGEQMRQHUYGXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO4/c1-15-10-17(7-8-19(15)25(29)30)20-11-16(6-4-5-9-31-2)14-28-23(20)18-12-21(26)24(32-3)22(27)13-18/h7-8,10-14H,4-6,9H2,1-3H3,(H,29,30).
What are the key properties of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]-2-methylbenzoic acid?
4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]-2-methylbenzoic acid has a molecular weight of 441.47 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]-2-methylbenzoic acid is sourced from PubChem (CID 138532324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).