2-[2-chloro-4-(4-chloro-5-phenacyl-1H-benzimidazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone

C30H22Cl2N2O2 — CID 70937484

IUPAC2-[2-chloro-4-(4-chloro-5-phenacyl-1H-benzimidazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cc2ccc(-c3nc4c(Cl)c(CC(=O)c5ccccc5)ccc4[nH]3)cc2Cl)cc1
InChIInChI=1S/C30H22Cl2N2O2/c1-18-7-9-20(10-8-18)26(35)16-21-11-12-23(15-24(21)31)30-33-25-14-13-22(28(32)29(25)34-30)17-27(36)19-5-3-2-4-6-19/h2-15H,16-17H2,1H3,(H,33,34)
InChIKeyCEMPTYSCFLVYGG-UHFFFAOYSA-N
MW513.42 g/mol
LogP7.70
Rot. Bonds7

About 2-[2-chloro-4-(4-chloro-5-phenacyl-1H-benzimidazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone

2-[2-chloro-4-(4-chloro-5-phenacyl-1H-benzimidazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone (PubChem CID 70937484) has the molecular formula C30H22Cl2N2O2 and a molecular weight of 513.42 g/mol. Its IUPAC name is 2-[2-chloro-4-(4-chloro-5-phenacyl-1H-benzimidazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[2-chloro-4-(4-chloro-5-phenacyl-1H-benzimidazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone
PubChem CID70937484
Molecular FormulaC30H22Cl2N2O2
Molecular Weight513.42 g/mol
Exact Mass512.11
IUPAC Name2-[2-chloro-4-(4-chloro-5-phenacyl-1H-benzimidazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cc2ccc(-c3nc4c(Cl)c(CC(=O)c5ccccc5)ccc4[nH]3)cc2Cl)cc1
InChIInChI=1S/C30H22Cl2N2O2/c1-18-7-9-20(10-8-18)26(35)16-21-11-12-23(15-24(21)31)30-33-25-14-13-22(28(32)29(25)34-30)17-27(36)19-5-3-2-4-6-19/h2-15H,16-17H2,1H3,(H,33,34)
InChIKeyCEMPTYSCFLVYGG-UHFFFAOYSA-N
XLogP7.70
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.42
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(4-chloro-5-phenacyl-1H-benzimidazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[2-chloro-4-(4-chloro-5-phenacyl-1H-benzimidazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone (CID 70937484) is 2-[2-chloro-4-(4-chloro-5-phenacyl-1H-benzimidazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[2-chloro-4-(4-chloro-5-phenacyl-1H-benzimidazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[2-chloro-4-(4-chloro-5-phenacyl-1H-benzimidazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)Cc2ccc(-c3nc4c(Cl)c(CC(=O)c5ccccc5)ccc4[nH]3)cc2Cl)cc1.
What is the InChIKey of 2-[2-chloro-4-(4-chloro-5-phenacyl-1H-benzimidazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone?
The InChIKey is CEMPTYSCFLVYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2N2O2/c1-18-7-9-20(10-8-18)26(35)16-21-11-12-23(15-24(21)31)30-33-25-14-13-22(28(32)29(25)34-30)17-27(36)19-5-3-2-4-6-19/h2-15H,16-17H2,1H3,(H,33,34).
What are the key properties of 2-[2-chloro-4-(4-chloro-5-phenacyl-1H-benzimidazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone?
2-[2-chloro-4-(4-chloro-5-phenacyl-1H-benzimidazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone has a molecular weight of 513.42 g/mol, XLogP of 7.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(4-chloro-5-phenacyl-1H-benzimidazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 70937484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).