ethyl 4-[3-(2,6-dichlorobenzoyl)-2-methyl-2H-benzimidazol-1-yl]benzoate

C24H20Cl2N2O3 — CID 118007647

IUPACethyl 4-[3-(2,6-dichlorobenzoyl)-2-methyl-2H-benzimidazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2c3ccccc3N(C(=O)c3c(Cl)cccc3Cl)C2C)cc1
InChIInChI=1S/C24H20Cl2N2O3/c1-3-31-24(30)16-11-13-17(14-12-16)27-15(2)28(21-10-5-4-9-20(21)27)23(29)22-18(25)7-6-8-19(22)26/h4-15H,3H2,1-2H3
InChIKeyOQFPCCJEMZYWHL-UHFFFAOYSA-N
MW455.34 g/mol
LogP6.31
Rot. Bonds4

About ethyl 4-[3-(2,6-dichlorobenzoyl)-2-methyl-2H-benzimidazol-1-yl]benzoate

ethyl 4-[3-(2,6-dichlorobenzoyl)-2-methyl-2H-benzimidazol-1-yl]benzoate (PubChem CID 118007647) has the molecular formula C24H20Cl2N2O3 and a molecular weight of 455.34 g/mol. Its IUPAC name is ethyl 4-[3-(2,6-dichlorobenzoyl)-2-methyl-2H-benzimidazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(2,6-dichlorobenzoyl)-2-methyl-2H-benzimidazol-1-yl]benzoate
PubChem CID118007647
Molecular FormulaC24H20Cl2N2O3
Molecular Weight455.34 g/mol
Exact Mass454.09
IUPAC Nameethyl 4-[3-(2,6-dichlorobenzoyl)-2-methyl-2H-benzimidazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2c3ccccc3N(C(=O)c3c(Cl)cccc3Cl)C2C)cc1
InChIInChI=1S/C24H20Cl2N2O3/c1-3-31-24(30)16-11-13-17(14-12-16)27-15(2)28(21-10-5-4-9-20(21)27)23(29)22-18(25)7-6-8-19(22)26/h4-15H,3H2,1-2H3
InChIKeyOQFPCCJEMZYWHL-UHFFFAOYSA-N
XLogP6.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.34
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,6-dichlorobenzoyl)-2-methyl-2H-benzimidazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-(2,6-dichlorobenzoyl)-2-methyl-2H-benzimidazol-1-yl]benzoate (CID 118007647) is ethyl 4-[3-(2,6-dichlorobenzoyl)-2-methyl-2H-benzimidazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-(2,6-dichlorobenzoyl)-2-methyl-2H-benzimidazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-(2,6-dichlorobenzoyl)-2-methyl-2H-benzimidazol-1-yl]benzoate is CCOC(=O)c1ccc(N2c3ccccc3N(C(=O)c3c(Cl)cccc3Cl)C2C)cc1.
What is the InChIKey of ethyl 4-[3-(2,6-dichlorobenzoyl)-2-methyl-2H-benzimidazol-1-yl]benzoate?
The InChIKey is OQFPCCJEMZYWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O3/c1-3-31-24(30)16-11-13-17(14-12-16)27-15(2)28(21-10-5-4-9-20(21)27)23(29)22-18(25)7-6-8-19(22)26/h4-15H,3H2,1-2H3.
What are the key properties of ethyl 4-[3-(2,6-dichlorobenzoyl)-2-methyl-2H-benzimidazol-1-yl]benzoate?
ethyl 4-[3-(2,6-dichlorobenzoyl)-2-methyl-2H-benzimidazol-1-yl]benzoate has a molecular weight of 455.34 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,6-dichlorobenzoyl)-2-methyl-2H-benzimidazol-1-yl]benzoate is sourced from PubChem (CID 118007647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).