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

C25H22FN3O4 — CID 59267517

IUPAC5-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(N5CCOCC5)cc4)c(F)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C25H22FN3O4/c1-15-2-7-18(12-19(15)24(30)31)33-25-27-22-13-20(21(26)14-23(22)28-25)16-3-5-17(6-4-16)29-8-10-32-11-9-29/h2-7,12-14H,8-11H2,1H3,(H,27,28)(H,30,31)
InChIKeyVYGWGXBOMVAURH-UHFFFAOYSA-N
MW447.47 g/mol
LogP5.00
Rot. Bonds5

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

5-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267517) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is 5-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID59267517
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Name5-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(N5CCOCC5)cc4)c(F)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C25H22FN3O4/c1-15-2-7-18(12-19(15)24(30)31)33-25-27-22-13-20(21(26)14-23(22)28-25)16-3-5-17(6-4-16)29-8-10-32-11-9-29/h2-7,12-14H,8-11H2,1H3,(H,27,28)(H,30,31)
InChIKeyVYGWGXBOMVAURH-UHFFFAOYSA-N
XLogP5.00
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.47
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 59267517) is 5-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4ccc(N5CCOCC5)cc4)c(F)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is VYGWGXBOMVAURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4/c1-15-2-7-18(12-19(15)24(30)31)33-25-27-22-13-20(21(26)14-23(22)28-25)16-3-5-17(6-4-16)29-8-10-32-11-9-29/h2-7,12-14H,8-11H2,1H3,(H,27,28)(H,30,31).
What are the key properties of 5-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 447.47 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).