2-(4-benzhydryloxy-2-fluorophenyl)-1-cyclohexylbenzimidazole-5-carboxylic acid

C33H29FN2O3 — CID 15956783

IUPAC2-(4-benzhydryloxy-2-fluorophenyl)-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccccc3)c3ccccc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C33H29FN2O3/c34-28-21-26(39-31(22-10-4-1-5-11-22)23-12-6-2-7-13-23)17-18-27(28)32-35-29-20-24(33(37)38)16-19-30(29)36(32)25-14-8-3-9-15-25/h1-2,4-7,10-13,16-21,25,31H,3,8-9,14-15H2,(H,37,38)
InChIKeyCECGPGIRCUPABU-UHFFFAOYSA-N
MW520.60 g/mol
LogP8.21
Rot. Bonds7

About 2-(4-benzhydryloxy-2-fluorophenyl)-1-cyclohexylbenzimidazole-5-carboxylic acid

2-(4-benzhydryloxy-2-fluorophenyl)-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 15956783) has the molecular formula C33H29FN2O3 and a molecular weight of 520.60 g/mol. Its IUPAC name is 2-(4-benzhydryloxy-2-fluorophenyl)-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-benzhydryloxy-2-fluorophenyl)-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID15956783
Molecular FormulaC33H29FN2O3
Molecular Weight520.60 g/mol
Exact Mass520.22
IUPAC Name2-(4-benzhydryloxy-2-fluorophenyl)-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccccc3)c3ccccc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C33H29FN2O3/c34-28-21-26(39-31(22-10-4-1-5-11-22)23-12-6-2-7-13-23)17-18-27(28)32-35-29-20-24(33(37)38)16-19-30(29)36(32)25-14-8-3-9-15-25/h1-2,4-7,10-13,16-21,25,31H,3,8-9,14-15H2,(H,37,38)
InChIKeyCECGPGIRCUPABU-UHFFFAOYSA-N
XLogP8.21
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydryloxy-2-fluorophenyl)-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-benzhydryloxy-2-fluorophenyl)-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 15956783) is 2-(4-benzhydryloxy-2-fluorophenyl)-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-benzhydryloxy-2-fluorophenyl)-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-benzhydryloxy-2-fluorophenyl)-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccccc3)c3ccccc3)cc1F)n2C1CCCCC1.
What is the InChIKey of 2-(4-benzhydryloxy-2-fluorophenyl)-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is CECGPGIRCUPABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN2O3/c34-28-21-26(39-31(22-10-4-1-5-11-22)23-12-6-2-7-13-23)17-18-27(28)32-35-29-20-24(33(37)38)16-19-30(29)36(32)25-14-8-3-9-15-25/h1-2,4-7,10-13,16-21,25,31H,3,8-9,14-15H2,(H,37,38).
What are the key properties of 2-(4-benzhydryloxy-2-fluorophenyl)-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-(4-benzhydryloxy-2-fluorophenyl)-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 520.60 g/mol, XLogP of 8.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydryloxy-2-fluorophenyl)-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 15956783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).