5-[[5-[4-(4-carboxyphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C28H19FN2O5 — CID 45256866

IUPAC5-[[5-[4-(4-carboxyphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c(F)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C28H19FN2O5/c1-15-2-11-20(12-21(15)27(34)35)36-28-30-24-13-22(23(29)14-25(24)31-28)18-7-3-16(4-8-18)17-5-9-19(10-6-17)26(32)33/h2-14H,1H3,(H,30,31)(H,32,33)(H,34,35)
InChIKeyYROIUHWDCAZVFR-UHFFFAOYSA-N
MW482.47 g/mol
LogP6.53
Rot. Bonds6

About 5-[[5-[4-(4-carboxyphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[5-[4-(4-carboxyphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 45256866) has the molecular formula C28H19FN2O5 and a molecular weight of 482.47 g/mol. Its IUPAC name is 5-[[5-[4-(4-carboxyphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[5-[4-(4-carboxyphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID45256866
Molecular FormulaC28H19FN2O5
Molecular Weight482.47 g/mol
Exact Mass482.13
IUPAC Name5-[[5-[4-(4-carboxyphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c(F)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C28H19FN2O5/c1-15-2-11-20(12-21(15)27(34)35)36-28-30-24-13-22(23(29)14-25(24)31-28)18-7-3-16(4-8-18)17-5-9-19(10-6-17)26(32)33/h2-14H,1H3,(H,30,31)(H,32,33)(H,34,35)
InChIKeyYROIUHWDCAZVFR-UHFFFAOYSA-N
XLogP6.53
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.47
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-(4-carboxyphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[5-[4-(4-carboxyphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 45256866) is 5-[[5-[4-(4-carboxyphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[5-[4-(4-carboxyphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[5-[4-(4-carboxyphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c(F)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[5-[4-(4-carboxyphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is YROIUHWDCAZVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FN2O5/c1-15-2-11-20(12-21(15)27(34)35)36-28-30-24-13-22(23(29)14-25(24)31-28)18-7-3-16(4-8-18)17-5-9-19(10-6-17)26(32)33/h2-14H,1H3,(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 5-[[5-[4-(4-carboxyphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[5-[4-(4-carboxyphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 482.47 g/mol, XLogP of 6.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-(4-carboxyphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 45256866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).