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

C20H19BrClFN2O3 — CID 58324161

IUPAC1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-ethyl-7-fluorobenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone
SMILESCCn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)COCCO)cc21
InChIInChI=1S/C20H19BrClFN2O3/c1-2-25-11-24-20-17(25)9-14(18(27)10-28-6-5-26)15(19(20)23)7-12-3-4-13(21)8-16(12)22/h3-4,8-9,11,26H,2,5-7,10H2,1H3
InChIKeyLYWGHTGECUQZNR-UHFFFAOYSA-N
MW469.74 g/mol
LogP4.39
Rot. Bonds8

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

1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-ethyl-7-fluorobenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone (PubChem CID 58324161) has the molecular formula C20H19BrClFN2O3 and a molecular weight of 469.74 g/mol. Its IUPAC name is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-ethyl-7-fluorobenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone.

Molecular Properties

Compound Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-ethyl-7-fluorobenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone
PubChem CID58324161
Molecular FormulaC20H19BrClFN2O3
Molecular Weight469.74 g/mol
Exact Mass468.03
IUPAC Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-ethyl-7-fluorobenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone
SMILESCCn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)COCCO)cc21
InChIInChI=1S/C20H19BrClFN2O3/c1-2-25-11-24-20-17(25)9-14(18(27)10-28-6-5-26)15(19(20)23)7-12-3-4-13(21)8-16(12)22/h3-4,8-9,11,26H,2,5-7,10H2,1H3
InChIKeyLYWGHTGECUQZNR-UHFFFAOYSA-N
XLogP4.39
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.74
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-ethyl-7-fluorobenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone?
The IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-ethyl-7-fluorobenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone (CID 58324161) is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-ethyl-7-fluorobenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone.
What is the SMILES notation for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-ethyl-7-fluorobenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone?
The canonical SMILES for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-ethyl-7-fluorobenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone is CCn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)COCCO)cc21.
What is the InChIKey of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-ethyl-7-fluorobenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone?
The InChIKey is LYWGHTGECUQZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClFN2O3/c1-2-25-11-24-20-17(25)9-14(18(27)10-28-6-5-26)15(19(20)23)7-12-3-4-13(21)8-16(12)22/h3-4,8-9,11,26H,2,5-7,10H2,1H3.
What are the key properties of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-ethyl-7-fluorobenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone?
1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-ethyl-7-fluorobenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone has a molecular weight of 469.74 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-3-ethyl-7-fluorobenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone is sourced from PubChem (CID 58324161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).