methyl 4-[2-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]ethoxy]benzoate

C33H28Cl2N2O3 — CID 126616444

IUPACmethyl 4-[2-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCn2c(C3CC3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc32)cc1
InChIInChI=1S/C33H28Cl2N2O3/c1-39-33(38)24-8-15-28(16-9-24)40-19-18-37-30-20-25(10-17-29(30)36-32(37)23-2-3-23)31(21-4-11-26(34)12-5-21)22-6-13-27(35)14-7-22/h4-17,20,23,31H,2-3,18-19H2,1H3
InChIKeyFNBFUUGYOZROOG-UHFFFAOYSA-N
MW571.50 g/mol
LogP8.27
Rot. Bonds9

About methyl 4-[2-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]ethoxy]benzoate

methyl 4-[2-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]ethoxy]benzoate (PubChem CID 126616444) has the molecular formula C33H28Cl2N2O3 and a molecular weight of 571.50 g/mol. Its IUPAC name is methyl 4-[2-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]ethoxy]benzoate
PubChem CID126616444
Molecular FormulaC33H28Cl2N2O3
Molecular Weight571.50 g/mol
Exact Mass570.15
IUPAC Namemethyl 4-[2-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCn2c(C3CC3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc32)cc1
InChIInChI=1S/C33H28Cl2N2O3/c1-39-33(38)24-8-15-28(16-9-24)40-19-18-37-30-20-25(10-17-29(30)36-32(37)23-2-3-23)31(21-4-11-26(34)12-5-21)22-6-13-27(35)14-7-22/h4-17,20,23,31H,2-3,18-19H2,1H3
InChIKeyFNBFUUGYOZROOG-UHFFFAOYSA-N
XLogP8.27
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.50
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate
CID 126616481
4-[3-[3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]propylsulfamoyl]phenyl]benzoic acid
CID 126616592
4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclobutylbenzimidazol-1-yl]methyl]piperidine-1-sulfinic acid
CID 126641338
2-cyclopropyl-1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazole
CID 16996717
6-chloro-2-cyclohexyl-1-(2-methoxyethyl)benzimidazole
CID 46309125
2-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]ethanol
CID 126616556
6-[bis(4-chlorophenyl)methyl]-2-cyclobutyl-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazole;2,2,2-trifluoroacetic acid
CID 126616155
4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]-1-(trifluoromethylsulfonyl)piperidin-4-ol
CID 126616250
6-chloro-2-cyclopropyl-1-(3-ethoxypropyl)benzimidazole
CID 46308708
4-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
CID 17004549
2-cyclopropyl-3-(3-hydroxybutyl)benzimidazole-5-carboxylic acid
CID 82790323
4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide
CID 126616549

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]ethoxy]benzoate?
The IUPAC name of methyl 4-[2-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]ethoxy]benzoate (CID 126616444) is methyl 4-[2-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]ethoxy]benzoate is COC(=O)c1ccc(OCCn2c(C3CC3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc32)cc1.
What is the InChIKey of methyl 4-[2-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]ethoxy]benzoate?
The InChIKey is FNBFUUGYOZROOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N2O3/c1-39-33(38)24-8-15-28(16-9-24)40-19-18-37-30-20-25(10-17-29(30)36-32(37)23-2-3-23)31(21-4-11-26(34)12-5-21)22-6-13-27(35)14-7-22/h4-17,20,23,31H,2-3,18-19H2,1H3.
What are the key properties of methyl 4-[2-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]ethoxy]benzoate?
methyl 4-[2-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]ethoxy]benzoate has a molecular weight of 571.50 g/mol, XLogP of 8.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]ethoxy]benzoate is sourced from PubChem (CID 126616444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).