2-(4-butylphenyl)-1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone;carbon dioxide

C26H22Cl2N2O3 — CID 161155663

IUPAC2-(4-butylphenyl)-1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone;carbon dioxide
SMILESCCCCc1ccc(CC(=O)c2ccc3nc(-c4c(Cl)cccc4Cl)[nH]c3c2)cc1.O=C=O
InChIInChI=1S/C25H22Cl2N2O.CO2/c1-2-3-5-16-8-10-17(11-9-16)14-23(30)18-12-13-21-22(15-18)29-25(28-21)24-19(26)6-4-7-20(24)27;2-1-3/h4,6-13,15H,2-3,5,14H2,1H3,(H,28,29);
InChIKeyUPGJKCJAGGWWEJ-UHFFFAOYSA-N
MW481.38 g/mol
LogP6.72
Rot. Bonds7

About 2-(4-butylphenyl)-1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone;carbon dioxide

2-(4-butylphenyl)-1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone;carbon dioxide (PubChem CID 161155663) has the molecular formula C26H22Cl2N2O3 and a molecular weight of 481.38 g/mol. Its IUPAC name is 2-(4-butylphenyl)-1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone;carbon dioxide.

Molecular Properties

Compound Name2-(4-butylphenyl)-1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone;carbon dioxide
PubChem CID161155663
Molecular FormulaC26H22Cl2N2O3
Molecular Weight481.38 g/mol
Exact Mass480.10
IUPAC Name2-(4-butylphenyl)-1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone;carbon dioxide
SMILESCCCCc1ccc(CC(=O)c2ccc3nc(-c4c(Cl)cccc4Cl)[nH]c3c2)cc1.O=C=O
InChIInChI=1S/C25H22Cl2N2O.CO2/c1-2-3-5-16-8-10-17(11-9-16)14-23(30)18-12-13-21-22(15-18)29-25(28-21)24-19(26)6-4-7-20(24)27;2-1-3/h4,6-13,15H,2-3,5,14H2,1H3,(H,28,29);
InChIKeyUPGJKCJAGGWWEJ-UHFFFAOYSA-N
XLogP6.72
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.38
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-(3,4-dimethylphenyl)ethanone
CID 58156251
2-(3-chlorophenyl)-1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone
CID 58156336
1-[2-(2-chloro-6-methylphenyl)-3H-benzimidazol-5-yl]-2-(3,4-dimethylphenyl)ethanone
CID 58156387
1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 58156366
1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-quinolin-6-ylethanone
CID 58156343
ethyl (E)-3-[4-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]phenyl]prop-2-enoate
CID 58156253
1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone
CID 143659491
7-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]-4-methylchromen-2-one
CID 58156249
2-(2,6-dichlorophenyl)-N-[2-(4-hydroxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 66965180
2-(2,6-dichlorophenyl)-6-prop-1-en-2-yl-1H-benzimidazole
CID 143659620
N-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]butanamide
CID 25066170
2-(2,6-dichlorophenyl)-N-[2-(2,6-dichlorophenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 66965604

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone;carbon dioxide?
The IUPAC name of 2-(4-butylphenyl)-1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone;carbon dioxide (CID 161155663) is 2-(4-butylphenyl)-1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone;carbon dioxide.
What is the SMILES notation for 2-(4-butylphenyl)-1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone;carbon dioxide?
The canonical SMILES for 2-(4-butylphenyl)-1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone;carbon dioxide is CCCCc1ccc(CC(=O)c2ccc3nc(-c4c(Cl)cccc4Cl)[nH]c3c2)cc1.O=C=O.
What is the InChIKey of 2-(4-butylphenyl)-1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone;carbon dioxide?
The InChIKey is UPGJKCJAGGWWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O.CO2/c1-2-3-5-16-8-10-17(11-9-16)14-23(30)18-12-13-21-22(15-18)29-25(28-21)24-19(26)6-4-7-20(24)27;2-1-3/h4,6-13,15H,2-3,5,14H2,1H3,(H,28,29);.
What are the key properties of 2-(4-butylphenyl)-1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone;carbon dioxide?
2-(4-butylphenyl)-1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone;carbon dioxide has a molecular weight of 481.38 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone;carbon dioxide is sourced from PubChem (CID 161155663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).