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

C24H24ClNO4 — CID 138532433

IUPAC2-chloro-4-[5-(4-methoxybutyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid
SMILESCOCCCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C24H24ClNO4/c1-29-12-4-3-5-16-13-21(18-8-11-20(24(27)28)22(25)14-18)23(26-15-16)17-6-9-19(30-2)10-7-17/h6-11,13-15H,3-5,12H2,1-2H3,(H,27,28)
InChIKeyBZKQZOHFOYFERY-UHFFFAOYSA-N
MW425.91 g/mol
LogP5.74
Rot. Bonds9

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

2-chloro-4-[5-(4-methoxybutyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid (PubChem CID 138532433) has the molecular formula C24H24ClNO4 and a molecular weight of 425.91 g/mol. Its IUPAC name is 2-chloro-4-[5-(4-methoxybutyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[5-(4-methoxybutyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid
PubChem CID138532433
Molecular FormulaC24H24ClNO4
Molecular Weight425.91 g/mol
Exact Mass425.14
IUPAC Name2-chloro-4-[5-(4-methoxybutyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid
SMILESCOCCCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C24H24ClNO4/c1-29-12-4-3-5-16-13-21(18-8-11-20(24(27)28)22(25)14-18)23(26-15-16)17-6-9-19(30-2)10-7-17/h6-11,13-15H,3-5,12H2,1-2H3,(H,27,28)
InChIKeyBZKQZOHFOYFERY-UHFFFAOYSA-N
XLogP5.74
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.91
LogP ≤ 55.74
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-[5-(4-methoxybutyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 2-chloro-4-[5-(4-methoxybutyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid (CID 138532433) is 2-chloro-4-[5-(4-methoxybutyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[5-(4-methoxybutyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[5-(4-methoxybutyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid is COCCCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-[5-(4-methoxybutyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid?
The InChIKey is BZKQZOHFOYFERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO4/c1-29-12-4-3-5-16-13-21(18-8-11-20(24(27)28)22(25)14-18)23(26-15-16)17-6-9-19(30-2)10-7-17/h6-11,13-15H,3-5,12H2,1-2H3,(H,27,28).
What are the key properties of 2-chloro-4-[5-(4-methoxybutyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid?
2-chloro-4-[5-(4-methoxybutyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid has a molecular weight of 425.91 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-(4-methoxybutyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 138532433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).