1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-1-(2-methoxyethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

C23H23BrClFN2O3 — CID 58324157

IUPAC1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-1-(2-methoxyethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESCOCCn1cnc2cc(C(=O)COCC3CC3)c(Cc3ccc(Br)cc3Cl)c(F)c21
InChIInChI=1S/C23H23BrClFN2O3/c1-30-7-6-28-13-27-20-10-17(21(29)12-31-11-14-2-3-14)18(22(26)23(20)28)8-15-4-5-16(24)9-19(15)25/h4-5,9-10,13-14H,2-3,6-8,11-12H2,1H3
InChIKeyFDBBENXIBUMZPU-UHFFFAOYSA-N
MW509.80 g/mol
LogP5.44
Rot. Bonds10

About 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-1-(2-methoxyethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-1-(2-methoxyethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (PubChem CID 58324157) has the molecular formula C23H23BrClFN2O3 and a molecular weight of 509.80 g/mol. Its IUPAC name is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-1-(2-methoxyethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.

Molecular Properties

Compound Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-1-(2-methoxyethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
PubChem CID58324157
Molecular FormulaC23H23BrClFN2O3
Molecular Weight509.80 g/mol
Exact Mass508.06
IUPAC Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-1-(2-methoxyethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESCOCCn1cnc2cc(C(=O)COCC3CC3)c(Cc3ccc(Br)cc3Cl)c(F)c21
InChIInChI=1S/C23H23BrClFN2O3/c1-30-7-6-28-13-27-20-10-17(21(29)12-31-11-14-2-3-14)18(22(26)23(20)28)8-15-4-5-16(24)9-19(15)25/h4-5,9-10,13-14H,2-3,6-8,11-12H2,1H3
InChIKeyFDBBENXIBUMZPU-UHFFFAOYSA-N
XLogP5.44
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.80
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-1-(2-methoxyethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-1-(2-methoxyethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (CID 58324157) is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-1-(2-methoxyethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.
What is the SMILES notation for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-1-(2-methoxyethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The canonical SMILES for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-1-(2-methoxyethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is COCCn1cnc2cc(C(=O)COCC3CC3)c(Cc3ccc(Br)cc3Cl)c(F)c21.
What is the InChIKey of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-1-(2-methoxyethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The InChIKey is FDBBENXIBUMZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClFN2O3/c1-30-7-6-28-13-27-20-10-17(21(29)12-31-11-14-2-3-14)18(22(26)23(20)28)8-15-4-5-16(24)9-19(15)25/h4-5,9-10,13-14H,2-3,6-8,11-12H2,1H3.
What are the key properties of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-1-(2-methoxyethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-1-(2-methoxyethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone has a molecular weight of 509.80 g/mol, XLogP of 5.44, 10 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-1-(2-methoxyethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is sourced from PubChem (CID 58324157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).