5-[2-[3-carboxy-4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)benzoic acid

C33H22F6N4O4 — CID 59582188

IUPAC5-[2-[3-carboxy-4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)benzoic acid
SMILESCc1ccc2nc(-c3ccc(C(c4ccc(-c5nc6ccc(C)cc6[nH]5)c(C(=O)O)c4)(C(F)(F)F)C(F)(F)F)cc3C(=O)O)[nH]c2c1
InChIInChI=1S/C33H22F6N4O4/c1-15-3-9-23-25(11-15)42-27(40-23)19-7-5-17(13-21(19)29(44)45)31(32(34,35)36,33(37,38)39)18-6-8-20(22(14-18)30(46)47)28-41-24-10-4-16(2)12-26(24)43-28/h3-14H,1-2H3,(H,40,42)(H,41,43)(H,44,45)(H,46,47)
InChIKeyJMNAPXNMAUERAC-UHFFFAOYSA-N
MW652.55 g/mol
LogP8.20
Rot. Bonds6

About 5-[2-[3-carboxy-4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)benzoic acid

5-[2-[3-carboxy-4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)benzoic acid (PubChem CID 59582188) has the molecular formula C33H22F6N4O4 and a molecular weight of 652.55 g/mol. Its IUPAC name is 5-[2-[3-carboxy-4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)benzoic acid.

Molecular Properties

Compound Name5-[2-[3-carboxy-4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)benzoic acid
PubChem CID59582188
Molecular FormulaC33H22F6N4O4
Molecular Weight652.55 g/mol
Exact Mass652.15
IUPAC Name5-[2-[3-carboxy-4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)benzoic acid
SMILESCc1ccc2nc(-c3ccc(C(c4ccc(-c5nc6ccc(C)cc6[nH]5)c(C(=O)O)c4)(C(F)(F)F)C(F)(F)F)cc3C(=O)O)[nH]c2c1
InChIInChI=1S/C33H22F6N4O4/c1-15-3-9-23-25(11-15)42-27(40-23)19-7-5-17(13-21(19)29(44)45)31(32(34,35)36,33(37,38)39)18-6-8-20(22(14-18)30(46)47)28-41-24-10-4-16(2)12-26(24)43-28/h3-14H,1-2H3,(H,40,42)(H,41,43)(H,44,45)(H,46,47)
InChIKeyJMNAPXNMAUERAC-UHFFFAOYSA-N
XLogP8.20
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.55
LogP ≤ 58.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-[2-[3-carboxy-4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-carboxy-4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)benzoic acid?
The IUPAC name of 5-[2-[3-carboxy-4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)benzoic acid (CID 59582188) is 5-[2-[3-carboxy-4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)benzoic acid.
What is the SMILES notation for 5-[2-[3-carboxy-4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)benzoic acid?
The canonical SMILES for 5-[2-[3-carboxy-4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)benzoic acid is Cc1ccc2nc(-c3ccc(C(c4ccc(-c5nc6ccc(C)cc6[nH]5)c(C(=O)O)c4)(C(F)(F)F)C(F)(F)F)cc3C(=O)O)[nH]c2c1.
What is the InChIKey of 5-[2-[3-carboxy-4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)benzoic acid?
The InChIKey is JMNAPXNMAUERAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F6N4O4/c1-15-3-9-23-25(11-15)42-27(40-23)19-7-5-17(13-21(19)29(44)45)31(32(34,35)36,33(37,38)39)18-6-8-20(22(14-18)30(46)47)28-41-24-10-4-16(2)12-26(24)43-28/h3-14H,1-2H3,(H,40,42)(H,41,43)(H,44,45)(H,46,47).
What are the key properties of 5-[2-[3-carboxy-4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)benzoic acid?
5-[2-[3-carboxy-4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)benzoic acid has a molecular weight of 652.55 g/mol, XLogP of 8.20, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-carboxy-4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)benzoic acid is sourced from PubChem (CID 59582188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).