5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C27H18ClF2N3O4 — CID 59267580

IUPAC5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(-c5ccc(=O)n(C(F)F)c5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C27H18ClF2N3O4/c1-14-2-8-18(10-19(14)25(35)36)37-27-31-22-11-20(21(28)12-23(22)32-27)16-5-3-15(4-6-16)17-7-9-24(34)33(13-17)26(29)30/h2-13,26H,1H3,(H,31,32)(H,35,36)
InChIKeyKRSVXFVKGLSDJQ-UHFFFAOYSA-N
MW521.91 g/mol
LogP6.91
Rot. Bonds6

About 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267580) has the molecular formula C27H18ClF2N3O4 and a molecular weight of 521.91 g/mol. Its IUPAC name is 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID59267580
Molecular FormulaC27H18ClF2N3O4
Molecular Weight521.91 g/mol
Exact Mass521.10
IUPAC Name5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(-c5ccc(=O)n(C(F)F)c5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C27H18ClF2N3O4/c1-14-2-8-18(10-19(14)25(35)36)37-27-31-22-11-20(21(28)12-23(22)32-27)16-5-3-15(4-6-16)17-7-9-24(34)33(13-17)26(29)30/h2-13,26H,1H3,(H,31,32)(H,35,36)
InChIKeyKRSVXFVKGLSDJQ-UHFFFAOYSA-N
XLogP6.91
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.91
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 59267580) is 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccc(=O)n(C(F)F)c5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is KRSVXFVKGLSDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF2N3O4/c1-14-2-8-18(10-19(14)25(35)36)37-27-31-22-11-20(21(28)12-23(22)32-27)16-5-3-15(4-6-16)17-7-9-24(34)33(13-17)26(29)30/h2-13,26H,1H3,(H,31,32)(H,35,36).
What are the key properties of 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 521.91 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).