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

C24H24F2N2O4 — CID 138532330

IUPAC4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]-2-methylbenzoic acid
SMILESCOCCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(C)c2)n1
InChIInChI=1S/C24H24F2N2O4/c1-14-10-15(7-8-18(14)24(29)30)22-21(16-11-19(25)23(32-3)20(26)12-16)27-13-17(28-22)6-4-5-9-31-2/h7-8,10-13H,4-6,9H2,1-3H3,(H,29,30)
InChIKeySNYCTPIPCMMUJB-UHFFFAOYSA-N
MW442.46 g/mol
LogP5.07
Rot. Bonds9

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

4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]-2-methylbenzoic acid (PubChem CID 138532330) has the molecular formula C24H24F2N2O4 and a molecular weight of 442.46 g/mol. Its IUPAC name is 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]-2-methylbenzoic acid
PubChem CID138532330
Molecular FormulaC24H24F2N2O4
Molecular Weight442.46 g/mol
Exact Mass442.17
IUPAC Name4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]-2-methylbenzoic acid
SMILESCOCCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(C)c2)n1
InChIInChI=1S/C24H24F2N2O4/c1-14-10-15(7-8-18(14)24(29)30)22-21(16-11-19(25)23(32-3)20(26)12-16)27-13-17(28-22)6-4-5-9-31-2/h7-8,10-13H,4-6,9H2,1-3H3,(H,29,30)
InChIKeySNYCTPIPCMMUJB-UHFFFAOYSA-N
XLogP5.07
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 55.07
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 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]-2-methylbenzoic acid (CID 138532330) is 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]-2-methylbenzoic acid is COCCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(C)c2)n1.
What is the InChIKey of 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]-2-methylbenzoic acid?
The InChIKey is SNYCTPIPCMMUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O4/c1-14-10-15(7-8-18(14)24(29)30)22-21(16-11-19(25)23(32-3)20(26)12-16)27-13-17(28-22)6-4-5-9-31-2/h7-8,10-13H,4-6,9H2,1-3H3,(H,29,30).
What are the key properties of 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]-2-methylbenzoic acid?
4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]-2-methylbenzoic acid has a molecular weight of 442.46 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(4-methoxybutyl)pyrazin-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 138532330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).