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

C23H22F2N2O4 — CID 138532318

IUPAC4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylbenzoic acid
SMILESCOCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(C)c2)n1
InChIInChI=1S/C23H22F2N2O4/c1-13-9-14(6-7-17(13)23(28)29)21-20(26-12-16(27-21)5-4-8-30-2)15-10-18(24)22(31-3)19(25)11-15/h6-7,9-12H,4-5,8H2,1-3H3,(H,28,29)
InChIKeyMYMDTDNEJMYVBZ-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.68
Rot. Bonds8

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

4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylbenzoic acid (PubChem CID 138532318) has the molecular formula C23H22F2N2O4 and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylbenzoic acid
PubChem CID138532318
Molecular FormulaC23H22F2N2O4
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylbenzoic acid
SMILESCOCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(C)c2)n1
InChIInChI=1S/C23H22F2N2O4/c1-13-9-14(6-7-17(13)23(28)29)21-20(26-12-16(27-21)5-4-8-30-2)15-10-18(24)22(31-3)19(25)11-15/h6-7,9-12H,4-5,8H2,1-3H3,(H,28,29)
InChIKeyMYMDTDNEJMYVBZ-UHFFFAOYSA-N
XLogP4.68
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.68
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-(3-methoxypropyl)pyrazin-2-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylbenzoic acid (CID 138532318) is 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylbenzoic acid is COCCCc1cnc(-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-(3-methoxypropyl)pyrazin-2-yl]-2-methylbenzoic acid?
The InChIKey is MYMDTDNEJMYVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O4/c1-13-9-14(6-7-17(13)23(28)29)21-20(26-12-16(27-21)5-4-8-30-2)15-10-18(24)22(31-3)19(25)11-15/h6-7,9-12H,4-5,8H2,1-3H3,(H,28,29).
What are the key properties of 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylbenzoic acid?
4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylbenzoic acid has a molecular weight of 428.44 g/mol, XLogP of 4.68, 8 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-(3-methoxypropyl)pyrazin-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 138532318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).