(6-formyl-4-hydroxyoxan-2-yl) 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-methylidenepyrrolidin-1-yl)-2-(4-methylphenyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylate

C45H46FN3O6 — CID 142198215

IUPAC(6-formyl-4-hydroxyoxan-2-yl) 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-methylidenepyrrolidin-1-yl)-2-(4-methylphenyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylate
SMILESC=C1CCCN1c1ccc(-c2ccc(C)cc2)c(COc2ccc(-c3nc4cc(C(=O)OC5CC(O)CC(C=O)O5)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C45H46FN3O6/c1-28-10-12-30(13-11-28)38-17-15-34(48-20-6-7-29(48)2)21-32(38)27-53-36-16-18-39(40(46)25-36)44-47-41-22-31(14-19-42(41)49(44)33-8-4-3-5-9-33)45(52)55-43-24-35(51)23-37(26-50)54-43/h10-19,21-22,25-26,33,35,37,43,51H,2-9,20,23-24,27H2,1H3
InChIKeyBPWSPIKKUVIRAD-UHFFFAOYSA-N
MW743.88 g/mol
LogP9.24
Rot. Bonds10

About (6-formyl-4-hydroxyoxan-2-yl) 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-methylidenepyrrolidin-1-yl)-2-(4-methylphenyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylate

(6-formyl-4-hydroxyoxan-2-yl) 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-methylidenepyrrolidin-1-yl)-2-(4-methylphenyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylate (PubChem CID 142198215) has the molecular formula C45H46FN3O6 and a molecular weight of 743.88 g/mol. Its IUPAC name is (6-formyl-4-hydroxyoxan-2-yl) 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-methylidenepyrrolidin-1-yl)-2-(4-methylphenyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Name(6-formyl-4-hydroxyoxan-2-yl) 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-methylidenepyrrolidin-1-yl)-2-(4-methylphenyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylate
PubChem CID142198215
Molecular FormulaC45H46FN3O6
Molecular Weight743.88 g/mol
Exact Mass743.34
IUPAC Name(6-formyl-4-hydroxyoxan-2-yl) 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-methylidenepyrrolidin-1-yl)-2-(4-methylphenyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylate
SMILESC=C1CCCN1c1ccc(-c2ccc(C)cc2)c(COc2ccc(-c3nc4cc(C(=O)OC5CC(O)CC(C=O)O5)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C45H46FN3O6/c1-28-10-12-30(13-11-28)38-17-15-34(48-20-6-7-29(48)2)21-32(38)27-53-36-16-18-39(40(46)25-36)44-47-41-22-31(14-19-42(41)49(44)33-8-4-3-5-9-33)45(52)55-43-24-35(51)23-37(26-50)54-43/h10-19,21-22,25-26,33,35,37,43,51H,2-9,20,23-24,27H2,1H3
InChIKeyBPWSPIKKUVIRAD-UHFFFAOYSA-N
XLogP9.24
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.88
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-2-[2-fluoro-4-[[2-(4-iodophenyl)-5-(2-oxoimidazolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 70876730
2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide
CID 142962536
2-[4-[[2-(4-chlorophenyl)-5-(cyclopropylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69469931
2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69471361
1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(2-oxopiperidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 16729588
2-[4-[[2-(4-chlorophenyl)-4-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69472538
2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-(3-methylcyclohexyl)benzimidazole-5-carboxylic acid
CID 163640152
methyl 2-[4-[[2-(4-chlorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate
CID 10122322
4-(4-chlorophenyl)-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]benzamide
CID 141060824
2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 11845101
2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid
CID 91153627
1-cyclohexyl-2-[2-fluoro-4-[[2-(4-fluorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)thiophen-3-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride
CID 69470432

Frequently Asked Questions

What is the IUPAC name of (6-formyl-4-hydroxyoxan-2-yl) 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-methylidenepyrrolidin-1-yl)-2-(4-methylphenyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylate?
The IUPAC name of (6-formyl-4-hydroxyoxan-2-yl) 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-methylidenepyrrolidin-1-yl)-2-(4-methylphenyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylate (CID 142198215) is (6-formyl-4-hydroxyoxan-2-yl) 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-methylidenepyrrolidin-1-yl)-2-(4-methylphenyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for (6-formyl-4-hydroxyoxan-2-yl) 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-methylidenepyrrolidin-1-yl)-2-(4-methylphenyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylate?
The canonical SMILES for (6-formyl-4-hydroxyoxan-2-yl) 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-methylidenepyrrolidin-1-yl)-2-(4-methylphenyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylate is C=C1CCCN1c1ccc(-c2ccc(C)cc2)c(COc2ccc(-c3nc4cc(C(=O)OC5CC(O)CC(C=O)O5)ccc4n3C3CCCCC3)c(F)c2)c1.
What is the InChIKey of (6-formyl-4-hydroxyoxan-2-yl) 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-methylidenepyrrolidin-1-yl)-2-(4-methylphenyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylate?
The InChIKey is BPWSPIKKUVIRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46FN3O6/c1-28-10-12-30(13-11-28)38-17-15-34(48-20-6-7-29(48)2)21-32(38)27-53-36-16-18-39(40(46)25-36)44-47-41-22-31(14-19-42(41)49(44)33-8-4-3-5-9-33)45(52)55-43-24-35(51)23-37(26-50)54-43/h10-19,21-22,25-26,33,35,37,43,51H,2-9,20,23-24,27H2,1H3.
What are the key properties of (6-formyl-4-hydroxyoxan-2-yl) 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-methylidenepyrrolidin-1-yl)-2-(4-methylphenyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylate?
(6-formyl-4-hydroxyoxan-2-yl) 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-methylidenepyrrolidin-1-yl)-2-(4-methylphenyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylate has a molecular weight of 743.88 g/mol, XLogP of 9.24, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-formyl-4-hydroxyoxan-2-yl) 1-cyclohexyl-2-[2-fluoro-4-[[5-(2-methylidenepyrrolidin-1-yl)-2-(4-methylphenyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 142198215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).