2-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone

C25H25Cl2N3O2 — CID 4655636

IUPAC2-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone
SMILESCCCn1c(C)cc(C(=O)Cn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)c1C
InChIInChI=1S/C25H25Cl2N3O2/c1-4-11-29-16(2)12-19(17(29)3)23(31)14-30-22-8-6-5-7-21(22)28-25(30)15-32-24-10-9-18(26)13-20(24)27/h5-10,12-13H,4,11,14-15H2,1-3H3
InChIKeyZMCHIGJAUBQGEL-UHFFFAOYSA-N
MW470.40 g/mol
LogP6.63
Rot. Bonds8

About 2-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone

2-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone (PubChem CID 4655636) has the molecular formula C25H25Cl2N3O2 and a molecular weight of 470.40 g/mol. Its IUPAC name is 2-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone
PubChem CID4655636
Molecular FormulaC25H25Cl2N3O2
Molecular Weight470.40 g/mol
Exact Mass469.13
IUPAC Name2-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone
SMILESCCCn1c(C)cc(C(=O)Cn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)c1C
InChIInChI=1S/C25H25Cl2N3O2/c1-4-11-29-16(2)12-19(17(29)3)23(31)14-30-22-8-6-5-7-21(22)28-25(30)15-32-24-10-9-18(26)13-20(24)27/h5-10,12-13H,4,11,14-15H2,1-3H3
InChIKeyZMCHIGJAUBQGEL-UHFFFAOYSA-N
XLogP6.63
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.40
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-N,N-diethylacetamide
CID 16997253
2-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 17032224
2-[(2,4-dichlorophenoxy)methyl]-1-(2-methylpropyl)benzimidazole
CID 709669
2-[(2,4-dichlorophenoxy)methyl]-1-(4-phenoxybutyl)benzimidazole
CID 16997233
2-[(2,4-dichlorophenoxy)methyl]-1-[4-(4-methoxyphenoxy)butyl]benzimidazole
CID 16997248
1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 156620630
1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole
CID 16997200
1-[3-(4-chlorophenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole
CID 16997224
1-(4-chlorophenyl)-2-[2-[(2-methylphenoxy)methyl]benzimidazol-1-yl]ethanone
CID 16997817
2-[(2,4-dichlorophenoxy)methyl]-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole
CID 16997226
2-[(2,4-dichlorophenoxy)methyl]-1-[3-(3-methylphenoxy)propyl]benzimidazole
CID 16997219
2-(2,4-dichlorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 60625948

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone (CID 4655636) is 2-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone is CCCn1c(C)cc(C(=O)Cn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)c1C.
What is the InChIKey of 2-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone?
The InChIKey is ZMCHIGJAUBQGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O2/c1-4-11-29-16(2)12-19(17(29)3)23(31)14-30-22-8-6-5-7-21(22)28-25(30)15-32-24-10-9-18(26)13-20(24)27/h5-10,12-13H,4,11,14-15H2,1-3H3.
What are the key properties of 2-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone?
2-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone has a molecular weight of 470.40 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone is sourced from PubChem (CID 4655636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).