methyl 2,2-bis(4-chlorophenyl)-2-[3-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazol-5-yl]acetate

C32H27Cl3N2O2 — CID 126616638

IUPACmethyl 2,2-bis(4-chlorophenyl)-2-[3-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazol-5-yl]acetate
SMILESCCc1nc2ccc(C(C(=O)OC)(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2n1CCc1cccc(Cl)c1
InChIInChI=1S/C32H27Cl3N2O2/c1-3-30-36-28-16-11-24(20-29(28)37(30)18-17-21-5-4-6-27(35)19-21)32(31(38)39-2,22-7-12-25(33)13-8-22)23-9-14-26(34)15-10-23/h4-16,19-20H,3,17-18H2,1-2H3
InChIKeyDURPAILCUBFIMV-UHFFFAOYSA-N
MW577.94 g/mol
LogP8.31
Rot. Bonds8

About methyl 2,2-bis(4-chlorophenyl)-2-[3-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazol-5-yl]acetate

methyl 2,2-bis(4-chlorophenyl)-2-[3-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazol-5-yl]acetate (PubChem CID 126616638) has the molecular formula C32H27Cl3N2O2 and a molecular weight of 577.94 g/mol. Its IUPAC name is methyl 2,2-bis(4-chlorophenyl)-2-[3-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2,2-bis(4-chlorophenyl)-2-[3-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazol-5-yl]acetate
PubChem CID126616638
Molecular FormulaC32H27Cl3N2O2
Molecular Weight577.94 g/mol
Exact Mass576.11
IUPAC Namemethyl 2,2-bis(4-chlorophenyl)-2-[3-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazol-5-yl]acetate
SMILESCCc1nc2ccc(C(C(=O)OC)(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2n1CCc1cccc(Cl)c1
InChIInChI=1S/C32H27Cl3N2O2/c1-3-30-36-28-16-11-24(20-29(28)37(30)18-17-21-5-4-6-27(35)19-21)32(31(38)39-2,22-7-12-25(33)13-8-22)23-9-14-26(34)15-10-23/h4-16,19-20H,3,17-18H2,1-2H3
InChIKeyDURPAILCUBFIMV-UHFFFAOYSA-N
XLogP8.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.94
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[bis(4-chlorophenyl)methyl]-1-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazole;2,2,2-trifluoroacetic acid
CID 126616362
ethane;methyl 2-[[1-[2-(3-chlorophenyl)ethyl]benzimidazol-2-yl]methoxy]benzoate
CID 142221191
6-chloro-2-ethyl-1-propylbenzimidazole
CID 46310724
methyl 2-amino-3-(2-ethylbenzimidazol-1-yl)-2-methylpropanoate
CID 63106730
methyl 3-(2-ethylbenzimidazol-1-yl)-2,2-dimethylpropanoate
CID 79629566
1-[6-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazol-2-yl]-N-methylmethanamine
CID 46309861
methyl 3-(2-ethylbenzimidazol-1-yl)-2-methyl-2-(methylamino)propanoate
CID 63106914
2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid
CID 82790769
1-[4-(4-chloro-2-fluorophenoxy)butyl]-2-ethylbenzimidazole
CID 122190747
2-ethyl-3-[2-(2-hydroxyethoxy)ethyl]benzimidazole-5-carboxylic acid
CID 82791085
5-chloro-2-(chloromethyl)-1-[2-(3-fluorophenyl)ethyl]benzimidazole
CID 43659788
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzimidazole-5-carboxylic acid
CID 46309772

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-bis(4-chlorophenyl)-2-[3-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazol-5-yl]acetate?
The IUPAC name of methyl 2,2-bis(4-chlorophenyl)-2-[3-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazol-5-yl]acetate (CID 126616638) is methyl 2,2-bis(4-chlorophenyl)-2-[3-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazol-5-yl]acetate.
What is the SMILES notation for methyl 2,2-bis(4-chlorophenyl)-2-[3-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazol-5-yl]acetate?
The canonical SMILES for methyl 2,2-bis(4-chlorophenyl)-2-[3-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazol-5-yl]acetate is CCc1nc2ccc(C(C(=O)OC)(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2n1CCc1cccc(Cl)c1.
What is the InChIKey of methyl 2,2-bis(4-chlorophenyl)-2-[3-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazol-5-yl]acetate?
The InChIKey is DURPAILCUBFIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Cl3N2O2/c1-3-30-36-28-16-11-24(20-29(28)37(30)18-17-21-5-4-6-27(35)19-21)32(31(38)39-2,22-7-12-25(33)13-8-22)23-9-14-26(34)15-10-23/h4-16,19-20H,3,17-18H2,1-2H3.
What are the key properties of methyl 2,2-bis(4-chlorophenyl)-2-[3-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazol-5-yl]acetate?
methyl 2,2-bis(4-chlorophenyl)-2-[3-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazol-5-yl]acetate has a molecular weight of 577.94 g/mol, XLogP of 8.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-bis(4-chlorophenyl)-2-[3-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazol-5-yl]acetate is sourced from PubChem (CID 126616638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).