1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(3-methoxypropoxy)ethanone

C21H21BrClFN2O3 — CID 58324163

IUPAC1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(3-methoxypropoxy)ethanone
SMILESCOCCCOCC(=O)c1cc2c(ncn2C)c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C21H21BrClFN2O3/c1-26-12-25-21-18(26)10-15(19(27)11-29-7-3-6-28-2)16(20(21)24)8-13-4-5-14(22)9-17(13)23/h4-5,9-10,12H,3,6-8,11H2,1-2H3
InChIKeySHUUFVAVRIIXJP-UHFFFAOYSA-N
MW483.77 g/mol
LogP4.95
Rot. Bonds9

About 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(3-methoxypropoxy)ethanone

1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(3-methoxypropoxy)ethanone (PubChem CID 58324163) has the molecular formula C21H21BrClFN2O3 and a molecular weight of 483.77 g/mol. Its IUPAC name is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(3-methoxypropoxy)ethanone.

Molecular Properties

Compound Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(3-methoxypropoxy)ethanone
PubChem CID58324163
Molecular FormulaC21H21BrClFN2O3
Molecular Weight483.77 g/mol
Exact Mass482.04
IUPAC Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(3-methoxypropoxy)ethanone
SMILESCOCCCOCC(=O)c1cc2c(ncn2C)c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C21H21BrClFN2O3/c1-26-12-25-21-18(26)10-15(19(27)11-29-7-3-6-28-2)16(20(21)24)8-13-4-5-14(22)9-17(13)23/h4-5,9-10,12H,3,6-8,11H2,1-2H3
InChIKeySHUUFVAVRIIXJP-UHFFFAOYSA-N
XLogP4.95
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.77
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(3-methoxypropoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(3-methoxypropoxy)ethanone?
The IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(3-methoxypropoxy)ethanone (CID 58324163) is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(3-methoxypropoxy)ethanone.
What is the SMILES notation for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(3-methoxypropoxy)ethanone?
The canonical SMILES for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(3-methoxypropoxy)ethanone is COCCCOCC(=O)c1cc2c(ncn2C)c(F)c1Cc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(3-methoxypropoxy)ethanone?
The InChIKey is SHUUFVAVRIIXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClFN2O3/c1-26-12-25-21-18(26)10-15(19(27)11-29-7-3-6-28-2)16(20(21)24)8-13-4-5-14(22)9-17(13)23/h4-5,9-10,12H,3,6-8,11H2,1-2H3.
What are the key properties of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(3-methoxypropoxy)ethanone?
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(3-methoxypropoxy)ethanone has a molecular weight of 483.77 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(3-methoxypropoxy)ethanone is sourced from PubChem (CID 58324163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).