2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]benzoic acid

C23H21ClF2N2O4 — CID 138654014

IUPAC2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]benzoic acid
SMILESCOCCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(Cl)c2)n1
InChIInChI=1S/C23H21ClF2N2O4/c1-31-8-4-3-5-15-12-27-20(14-10-18(25)22(32-2)19(26)11-14)21(28-15)13-6-7-16(23(29)30)17(24)9-13/h6-7,9-12H,3-5,8H2,1-2H3,(H,29,30)
InChIKeyQYQALQHIYDFXHV-UHFFFAOYSA-N
MW462.88 g/mol
LogP5.42
Rot. Bonds9

About 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]benzoic acid

2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]benzoic acid (PubChem CID 138654014) has the molecular formula C23H21ClF2N2O4 and a molecular weight of 462.88 g/mol. Its IUPAC name is 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]benzoic acid
PubChem CID138654014
Molecular FormulaC23H21ClF2N2O4
Molecular Weight462.88 g/mol
Exact Mass462.12
IUPAC Name2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]benzoic acid
SMILESCOCCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(Cl)c2)n1
InChIInChI=1S/C23H21ClF2N2O4/c1-31-8-4-3-5-15-12-27-20(14-10-18(25)22(32-2)19(26)11-14)21(28-15)13-6-7-16(23(29)30)17(24)9-13/h6-7,9-12H,3-5,8H2,1-2H3,(H,29,30)
InChIKeyQYQALQHIYDFXHV-UHFFFAOYSA-N
XLogP5.42
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.88
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]benzoic acid (CID 138654014) is 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]benzoic acid is COCCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(Cl)c2)n1.
What is the InChIKey of 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]benzoic acid?
The InChIKey is QYQALQHIYDFXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N2O4/c1-31-8-4-3-5-15-12-27-20(14-10-18(25)22(32-2)19(26)11-14)21(28-15)13-6-7-16(23(29)30)17(24)9-13/h6-7,9-12H,3-5,8H2,1-2H3,(H,29,30).
What are the key properties of 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]benzoic acid?
2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]benzoic acid has a molecular weight of 462.88 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138654014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).