1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethyl)-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

C22H20BrCl2FN2O2 — CID 58324164

IUPAC1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethyl)-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESO=C(COCC1CC1)c1cc2c(ncn2CCCl)c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C22H20BrCl2FN2O2/c23-15-4-3-14(18(25)8-15)7-17-16(20(29)11-30-10-13-1-2-13)9-19-22(21(17)26)27-12-28(19)6-5-24/h3-4,8-9,12-13H,1-2,5-7,10-11H2
InChIKeyFPMIQQBREPOBON-UHFFFAOYSA-N
MW514.22 g/mol
LogP6.03
Rot. Bonds9

About 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethyl)-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethyl)-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (PubChem CID 58324164) has the molecular formula C22H20BrCl2FN2O2 and a molecular weight of 514.22 g/mol. Its IUPAC name is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethyl)-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.

Molecular Properties

Compound Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethyl)-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
PubChem CID58324164
Molecular FormulaC22H20BrCl2FN2O2
Molecular Weight514.22 g/mol
Exact Mass512.01
IUPAC Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethyl)-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESO=C(COCC1CC1)c1cc2c(ncn2CCCl)c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C22H20BrCl2FN2O2/c23-15-4-3-14(18(25)8-15)7-17-16(20(29)11-30-10-13-1-2-13)9-19-22(21(17)26)27-12-28(19)6-5-24/h3-4,8-9,12-13H,1-2,5-7,10-11H2
InChIKeyFPMIQQBREPOBON-UHFFFAOYSA-N
XLogP6.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.22
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethyl)-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethyl)-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (CID 58324164) is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethyl)-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.
What is the SMILES notation for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethyl)-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The canonical SMILES for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethyl)-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is O=C(COCC1CC1)c1cc2c(ncn2CCCl)c(F)c1Cc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethyl)-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The InChIKey is FPMIQQBREPOBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrCl2FN2O2/c23-15-4-3-14(18(25)8-15)7-17-16(20(29)11-30-10-13-1-2-13)9-19-22(21(17)26)27-12-28(19)6-5-24/h3-4,8-9,12-13H,1-2,5-7,10-11H2.
What are the key properties of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethyl)-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethyl)-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone has a molecular weight of 514.22 g/mol, XLogP of 6.03, 9 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]-3-(2-chloroethyl)-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is sourced from PubChem (CID 58324164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).