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

C21H18F2N2O3 — CID 138532307

IUPAC4-[3-(3,5-difluoro-4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid
SMILESCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C21H18F2N2O3/c1-3-4-15-11-24-18(14-9-16(22)20(28-2)17(23)10-14)19(25-15)12-5-7-13(8-6-12)21(26)27/h5-11H,3-4H2,1-2H3,(H,26,27)
InChIKeyJVEDBKLVUTZZPH-UHFFFAOYSA-N
MW384.38 g/mol
LogP4.75
Rot. Bonds6

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

4-[3-(3,5-difluoro-4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid (PubChem CID 138532307) has the molecular formula C21H18F2N2O3 and a molecular weight of 384.38 g/mol. Its IUPAC name is 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(3,5-difluoro-4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid
PubChem CID138532307
Molecular FormulaC21H18F2N2O3
Molecular Weight384.38 g/mol
Exact Mass384.13
IUPAC Name4-[3-(3,5-difluoro-4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid
SMILESCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C21H18F2N2O3/c1-3-4-15-11-24-18(14-9-16(22)20(28-2)17(23)10-14)19(25-15)12-5-7-13(8-6-12)21(26)27/h5-11H,3-4H2,1-2H3,(H,26,27)
InChIKeyJVEDBKLVUTZZPH-UHFFFAOYSA-N
XLogP4.75
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid (CID 138532307) is 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid is CCCc1cnc(-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-propylpyrazin-2-yl]benzoic acid?
The InChIKey is JVEDBKLVUTZZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3/c1-3-4-15-11-24-18(14-9-16(22)20(28-2)17(23)10-14)19(25-15)12-5-7-13(8-6-12)21(26)27/h5-11H,3-4H2,1-2H3,(H,26,27).
What are the key properties of 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid?
4-[3-(3,5-difluoro-4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid has a molecular weight of 384.38 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-difluoro-4-methoxyphenyl)-6-propylpyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138532307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).