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

C22H19ClF2N2O4 — CID 138532419

IUPAC2-chloro-4-[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)c(Cl)c2)n1
InChIInChI=1S/C22H19ClF2N2O4/c1-30-7-3-4-14-11-26-19(13-9-17(24)21(31-2)18(25)10-13)20(27-14)12-5-6-15(22(28)29)16(23)8-12/h5-6,8-11H,3-4,7H2,1-2H3,(H,28,29)
InChIKeyRSIGIBXXRSPGNK-UHFFFAOYSA-N
MW448.85 g/mol
LogP5.03
Rot. Bonds8

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

2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid (PubChem CID 138532419) has the molecular formula C22H19ClF2N2O4 and a molecular weight of 448.85 g/mol. Its IUPAC name is 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid
PubChem CID138532419
Molecular FormulaC22H19ClF2N2O4
Molecular Weight448.85 g/mol
Exact Mass448.10
IUPAC Name2-chloro-4-[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)c(Cl)c2)n1
InChIInChI=1S/C22H19ClF2N2O4/c1-30-7-3-4-14-11-26-19(13-9-17(24)21(31-2)18(25)10-13)20(27-14)12-5-6-15(22(28)29)16(23)8-12/h5-6,8-11H,3-4,7H2,1-2H3,(H,28,29)
InChIKeyRSIGIBXXRSPGNK-UHFFFAOYSA-N
XLogP5.03
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.85
LogP ≤ 55.03
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 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid (CID 138532419) is 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-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)c(Cl)c2)n1.
What is the InChIKey of 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid?
The InChIKey is RSIGIBXXRSPGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N2O4/c1-30-7-3-4-14-11-26-19(13-9-17(24)21(31-2)18(25)10-13)20(27-14)12-5-6-15(22(28)29)16(23)8-12/h5-6,8-11H,3-4,7H2,1-2H3,(H,28,29).
What are the key properties of 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid?
2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid has a molecular weight of 448.85 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138532419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).