methyl 6-[(4-bromo-2-chlorophenyl)methyl]-3-(4-chlorobut-2-ynyl)-7-fluorobenzimidazole-5-carboxylate

C20H14BrCl2FN2O2 — CID 11260247

IUPACmethyl 6-[(4-bromo-2-chlorophenyl)methyl]-3-(4-chlorobut-2-ynyl)-7-fluorobenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(ncn2CC#CCCl)c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C20H14BrCl2FN2O2/c1-28-20(27)15-10-17-19(25-11-26(17)7-3-2-6-22)18(24)14(15)8-12-4-5-13(21)9-16(12)23/h4-5,9-11H,6-8H2,1H3
InChIKeyJXGMRDDDKDVPSP-UHFFFAOYSA-N
MW484.15 g/mol
LogP5.21
Rot. Bonds4

About methyl 6-[(4-bromo-2-chlorophenyl)methyl]-3-(4-chlorobut-2-ynyl)-7-fluorobenzimidazole-5-carboxylate

methyl 6-[(4-bromo-2-chlorophenyl)methyl]-3-(4-chlorobut-2-ynyl)-7-fluorobenzimidazole-5-carboxylate (PubChem CID 11260247) has the molecular formula C20H14BrCl2FN2O2 and a molecular weight of 484.15 g/mol. Its IUPAC name is methyl 6-[(4-bromo-2-chlorophenyl)methyl]-3-(4-chlorobut-2-ynyl)-7-fluorobenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-bromo-2-chlorophenyl)methyl]-3-(4-chlorobut-2-ynyl)-7-fluorobenzimidazole-5-carboxylate
PubChem CID11260247
Molecular FormulaC20H14BrCl2FN2O2
Molecular Weight484.15 g/mol
Exact Mass481.96
IUPAC Namemethyl 6-[(4-bromo-2-chlorophenyl)methyl]-3-(4-chlorobut-2-ynyl)-7-fluorobenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(ncn2CC#CCCl)c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C20H14BrCl2FN2O2/c1-28-20(27)15-10-17-19(25-11-26(17)7-3-2-6-22)18(24)14(15)8-12-4-5-13(21)9-16(12)23/h4-5,9-11H,6-8H2,1H3
InChIKeyJXGMRDDDKDVPSP-UHFFFAOYSA-N
XLogP5.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.15
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-bromo-2-chlorophenyl)methyl]-3-(4-chlorobut-2-ynyl)-7-fluorobenzimidazole-5-carboxylate?
The IUPAC name of methyl 6-[(4-bromo-2-chlorophenyl)methyl]-3-(4-chlorobut-2-ynyl)-7-fluorobenzimidazole-5-carboxylate (CID 11260247) is methyl 6-[(4-bromo-2-chlorophenyl)methyl]-3-(4-chlorobut-2-ynyl)-7-fluorobenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-[(4-bromo-2-chlorophenyl)methyl]-3-(4-chlorobut-2-ynyl)-7-fluorobenzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-[(4-bromo-2-chlorophenyl)methyl]-3-(4-chlorobut-2-ynyl)-7-fluorobenzimidazole-5-carboxylate is COC(=O)c1cc2c(ncn2CC#CCCl)c(F)c1Cc1ccc(Br)cc1Cl.
What is the InChIKey of methyl 6-[(4-bromo-2-chlorophenyl)methyl]-3-(4-chlorobut-2-ynyl)-7-fluorobenzimidazole-5-carboxylate?
The InChIKey is JXGMRDDDKDVPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrCl2FN2O2/c1-28-20(27)15-10-17-19(25-11-26(17)7-3-2-6-22)18(24)14(15)8-12-4-5-13(21)9-16(12)23/h4-5,9-11H,6-8H2,1H3.
What are the key properties of methyl 6-[(4-bromo-2-chlorophenyl)methyl]-3-(4-chlorobut-2-ynyl)-7-fluorobenzimidazole-5-carboxylate?
methyl 6-[(4-bromo-2-chlorophenyl)methyl]-3-(4-chlorobut-2-ynyl)-7-fluorobenzimidazole-5-carboxylate has a molecular weight of 484.15 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-bromo-2-chlorophenyl)methyl]-3-(4-chlorobut-2-ynyl)-7-fluorobenzimidazole-5-carboxylate is sourced from PubChem (CID 11260247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).