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

C21H19BrClFN2O2 — CID 58324300

IUPAC1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-but-3-enoxyethanone
SMILESC=CCCOCC(=O)c1cc2c(ncn2C)c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C21H19BrClFN2O2/c1-3-4-7-28-11-19(27)15-10-18-21(25-12-26(18)2)20(24)16(15)8-13-5-6-14(22)9-17(13)23/h3,5-6,9-10,12H,1,4,7-8,11H2,2H3
InChIKeyIVFHDPWXGLRDNM-UHFFFAOYSA-N
MW465.75 g/mol
LogP5.49
Rot. Bonds8

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

1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-but-3-enoxyethanone (PubChem CID 58324300) has the molecular formula C21H19BrClFN2O2 and a molecular weight of 465.75 g/mol. Its IUPAC name is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-but-3-enoxyethanone.

Molecular Properties

Compound Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-but-3-enoxyethanone
PubChem CID58324300
Molecular FormulaC21H19BrClFN2O2
Molecular Weight465.75 g/mol
Exact Mass464.03
IUPAC Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-but-3-enoxyethanone
SMILESC=CCCOCC(=O)c1cc2c(ncn2C)c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C21H19BrClFN2O2/c1-3-4-7-28-11-19(27)15-10-18-21(25-12-26(18)2)20(24)16(15)8-13-5-6-14(22)9-17(13)23/h3,5-6,9-10,12H,1,4,7-8,11H2,2H3
InChIKeyIVFHDPWXGLRDNM-UHFFFAOYSA-N
XLogP5.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.75
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone
CID 58324213
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(piperidin-4-ylmethyl)benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone
CID 58324311
sodium;4-bromo-2-chloro-1-iodobenzene;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate
CID 161225692
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanone
CID 58324308
6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
CID 148792265
6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
CID 58324337
6-(4-bromo-2-chlorophenoxy)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid
CID 141164513
potassium 7-fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-3-methylbenzimidazole-5-carboxylate
CID 158515896
2-amino-1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]ethanone;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid;1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone;5-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine;6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid;methyl 6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylate
CID 158206967
1-[3-[2-(benzenesulfonyl)ethyl]-6-[(4-bromo-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
CID 58324338
1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
CID 58324272
6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide
CID 25224674

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-but-3-enoxyethanone?
The IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-but-3-enoxyethanone (CID 58324300) is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-but-3-enoxyethanone.
What is the SMILES notation for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-but-3-enoxyethanone?
The canonical SMILES for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-but-3-enoxyethanone is C=CCCOCC(=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-but-3-enoxyethanone?
The InChIKey is IVFHDPWXGLRDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClFN2O2/c1-3-4-7-28-11-19(27)15-10-18-21(25-12-26(18)2)20(24)16(15)8-13-5-6-14(22)9-17(13)23/h3,5-6,9-10,12H,1,4,7-8,11H2,2H3.
What are the key properties of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-but-3-enoxyethanone?
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-but-3-enoxyethanone has a molecular weight of 465.75 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 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-but-3-enoxyethanone is sourced from PubChem (CID 58324300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).