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

C24H22ClF2NO4 — CID 138532325

IUPAC2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid
SMILESCOCCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C24H22ClF2NO4/c1-31-8-4-3-5-14-9-18(15-6-7-17(24(29)30)19(25)10-15)22(28-13-14)16-11-20(26)23(32-2)21(27)12-16/h6-7,9-13H,3-5,8H2,1-2H3,(H,29,30)
InChIKeyFAQATIWVZCLDKF-UHFFFAOYSA-N
MW461.89 g/mol
LogP6.02
Rot. Bonds9

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

2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid (PubChem CID 138532325) has the molecular formula C24H22ClF2NO4 and a molecular weight of 461.89 g/mol. Its IUPAC name is 2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid
PubChem CID138532325
Molecular FormulaC24H22ClF2NO4
Molecular Weight461.89 g/mol
Exact Mass461.12
IUPAC Name2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid
SMILESCOCCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C24H22ClF2NO4/c1-31-8-4-3-5-14-9-18(15-6-7-17(24(29)30)19(25)10-15)22(28-13-14)16-11-20(26)23(32-2)21(27)12-16/h6-7,9-13H,3-5,8H2,1-2H3,(H,29,30)
InChIKeyFAQATIWVZCLDKF-UHFFFAOYSA-N
XLogP6.02
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.89
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid (CID 138532325) is 2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid is COCCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid?
The InChIKey is FAQATIWVZCLDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2NO4/c1-31-8-4-3-5-14-9-18(15-6-7-17(24(29)30)19(25)10-15)22(28-13-14)16-11-20(26)23(32-2)21(27)12-16/h6-7,9-13H,3-5,8H2,1-2H3,(H,29,30).
What are the key properties of 2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid?
2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid has a molecular weight of 461.89 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 138532325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).