4-[6-butyl-3-[4-(difluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid

C22H20F2N2O3 — CID 138532288

IUPAC4-[6-butyl-3-[4-(difluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(OC(F)F)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H20F2N2O3/c1-2-3-4-17-13-25-19(14-9-11-18(12-10-14)29-22(23)24)20(26-17)15-5-7-16(8-6-15)21(27)28/h5-13,22H,2-4H2,1H3,(H,27,28)
InChIKeyIQUQBKDMCKUJHC-UHFFFAOYSA-N
MW398.41 g/mol
LogP5.45
Rot. Bonds8

About 4-[6-butyl-3-[4-(difluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid

4-[6-butyl-3-[4-(difluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid (PubChem CID 138532288) has the molecular formula C22H20F2N2O3 and a molecular weight of 398.41 g/mol. Its IUPAC name is 4-[6-butyl-3-[4-(difluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-butyl-3-[4-(difluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid
PubChem CID138532288
Molecular FormulaC22H20F2N2O3
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name4-[6-butyl-3-[4-(difluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(OC(F)F)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H20F2N2O3/c1-2-3-4-17-13-25-19(14-9-11-18(12-10-14)29-22(23)24)20(26-17)15-5-7-16(8-6-15)21(27)28/h5-13,22H,2-4H2,1H3,(H,27,28)
InChIKeyIQUQBKDMCKUJHC-UHFFFAOYSA-N
XLogP5.45
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.41
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Aminopyridine N-oxide, 55
CID 24744181
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CID 2463899
(Z)-[Phenyl(pyridin-4-YL)methylidene]amino 4-methoxybenzoate
CID 6383144
4-[8-(3-Trifluoromethoxyphenyl)-[1,7]naphthyridin-6-yl]-cyclohexanecarboxylic acid
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CID 10310313
(S)-4-(((3-Fluoro-4-(trifluoromethoxy)phenyl)(3-fluoropyridin-2-yl)methyl)carbamoyl)benzoic Acid
CID 71144095
4-(Methoxycarbonyl)phenyl 4-(5-pentylpyridin-2-yl)benzoate
CID 3288209
4-Propoxyphenyl 4-(5-propylpyridin-2-YL)benzoate
CID 4015599
8-Fluoro-1-[[5-(3-methoxyphenyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46224983
N-(3,5-dimethylphenyl)-2-(4-(trifluoromethoxy)phenyl)isonicotinamide
CID 52949417
(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrazin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 71582884

Frequently Asked Questions

What is the IUPAC name of 4-[6-butyl-3-[4-(difluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-butyl-3-[4-(difluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid (CID 138532288) is 4-[6-butyl-3-[4-(difluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-butyl-3-[4-(difluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-butyl-3-[4-(difluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid is CCCCc1cnc(-c2ccc(OC(F)F)cc2)c(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-butyl-3-[4-(difluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid?
The InChIKey is IQUQBKDMCKUJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O3/c1-2-3-4-17-13-25-19(14-9-11-18(12-10-14)29-22(23)24)20(26-17)15-5-7-16(8-6-15)21(27)28/h5-13,22H,2-4H2,1H3,(H,27,28).
What are the key properties of 4-[6-butyl-3-[4-(difluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid?
4-[6-butyl-3-[4-(difluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid has a molecular weight of 398.41 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-butyl-3-[4-(difluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138532288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).