1-cyclohexyl-2-[3-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid

C33H29FN2O3 — CID 11845435

IUPAC1-cyclohexyl-2-[3-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3-c3ccccc3)c(F)c1)n2C1CCCCC1
InChIInChI=1S/C33H29FN2O3/c34-28-19-23(16-18-31(28)39-21-25-11-7-8-14-27(25)22-9-3-1-4-10-22)32-35-29-20-24(33(37)38)15-17-30(29)36(32)26-12-5-2-6-13-26/h1,3-4,7-11,14-20,26H,2,5-6,12-13,21H2,(H,37,38)
InChIKeyQZHDODSXXXOUIQ-UHFFFAOYSA-N
MW520.60 g/mol
LogP8.29
Rot. Bonds7

About 1-cyclohexyl-2-[3-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[3-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 11845435) has the molecular formula C33H29FN2O3 and a molecular weight of 520.60 g/mol. Its IUPAC name is 1-cyclohexyl-2-[3-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[3-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid
PubChem CID11845435
Molecular FormulaC33H29FN2O3
Molecular Weight520.60 g/mol
Exact Mass520.22
IUPAC Name1-cyclohexyl-2-[3-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3-c3ccccc3)c(F)c1)n2C1CCCCC1
InChIInChI=1S/C33H29FN2O3/c34-28-19-23(16-18-31(28)39-21-25-11-7-8-14-27(25)22-9-3-1-4-10-22)32-35-29-20-24(33(37)38)15-17-30(29)36(32)26-12-5-2-6-13-26/h1,3-4,7-11,14-20,26H,2,5-6,12-13,21H2,(H,37,38)
InChIKeyQZHDODSXXXOUIQ-UHFFFAOYSA-N
XLogP8.29
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 ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-((4-(6-((4-Cyano-2-fluorophenyl)methoxy)-2-pyridinyl)-1-piperidinyl)methyl)-1-((2S)-2-oxetanylmethyl)-1H-benzimidazole-6-carboxylic acid
CID 134611040
Jtk-109
CID 11686018
2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid
CID 134611223
Mchb-1
CID 44561533
11-[2-(5-Benzylcarbamoyl-benzoimidazol-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10369249
2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
2-[4-[[2-(4-Chlorophenyl)-5-methoxy-phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 504693
2-[4-[[2-(4-Chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 513150
2-[4-[Bis(4-fluorophenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10120254
1-Cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10140778
2-[4-(Biphenyl-2-ylmethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10141859
2-[4-[[5-Chloro-2-(p-tolyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10143976

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[3-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[3-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid (CID 11845435) is 1-cyclohexyl-2-[3-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[3-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[3-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3-c3ccccc3)c(F)c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[3-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is QZHDODSXXXOUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN2O3/c34-28-19-23(16-18-31(28)39-21-25-11-7-8-14-27(25)22-9-3-1-4-10-22)32-35-29-20-24(33(37)38)15-17-30(29)36(32)26-12-5-2-6-13-26/h1,3-4,7-11,14-20,26H,2,5-6,12-13,21H2,(H,37,38).
What are the key properties of 1-cyclohexyl-2-[3-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[3-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 520.60 g/mol, XLogP of 8.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[3-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 11845435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).