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

C22H20F2N2O4 — CID 138532305

IUPAC4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid
SMILESCOCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H20F2N2O4/c1-29-9-3-4-16-12-25-19(15-10-17(23)21(30-2)18(24)11-15)20(26-16)13-5-7-14(8-6-13)22(27)28/h5-8,10-12H,3-4,9H2,1-2H3,(H,27,28)
InChIKeyXVFKXIZNEOKCMC-UHFFFAOYSA-N
MW414.41 g/mol
LogP4.37
Rot. Bonds8

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

4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid (PubChem CID 138532305) has the molecular formula C22H20F2N2O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid
PubChem CID138532305
Molecular FormulaC22H20F2N2O4
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid
SMILESCOCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H20F2N2O4/c1-29-9-3-4-16-12-25-19(15-10-17(23)21(30-2)18(24)11-15)20(26-16)13-5-7-14(8-6-13)22(27)28/h5-8,10-12H,3-4,9H2,1-2H3,(H,27,28)
InChIKeyXVFKXIZNEOKCMC-UHFFFAOYSA-N
XLogP4.37
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.37
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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Related Compounds

4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-fluorobenzoic acid
CID 138532323
2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid
CID 138532417
4-[5-butyl-3-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid
CID 138532302
4-[6-butyl-3-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid
CID 138654234
4-[6-butyl-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid
CID 138532490
4-[6-butyl-3-(4-tert-butylphenyl)pyrazin-2-yl]benzoic acid
CID 138532271
1-[4-[3-(3-fluoro-4-methoxy-5-methylphenyl)-6-(2-methylpropyl)pyrazin-2-yl]phenyl]ethenol
CID 163483086
4-[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid
CID 138532493
1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168975113
(2S,4S)-1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylpiperidine-4-carboxylic acid
CID 168974798
2-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]phenoxy]acetic acid
CID 138532303
1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974908

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid (CID 138532305) is 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid is COCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid?
The InChIKey is XVFKXIZNEOKCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4/c1-29-9-3-4-16-12-25-19(15-10-17(23)21(30-2)18(24)11-15)20(26-16)13-5-7-14(8-6-13)22(27)28/h5-8,10-12H,3-4,9H2,1-2H3,(H,27,28).
What are the key properties of 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid?
4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid has a molecular weight of 414.41 g/mol, XLogP of 4.37, 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]benzoic acid is sourced from PubChem (CID 138532305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).