1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(methoxymethoxy)ethanol

C18H18BrClFN3O3 — CID 21114171

IUPAC1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(methoxymethoxy)ethanol
SMILESCOCOCC(O)c1cc2c(ncn2C)c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C18H18BrClFN3O3/c1-24-8-22-18-14(24)6-11(15(25)7-27-9-26-2)17(16(18)21)23-13-4-3-10(19)5-12(13)20/h3-6,8,15,23,25H,7,9H2,1-2H3
InChIKeyXCLACXHJHLOSQP-UHFFFAOYSA-N
MW458.72 g/mol
LogP4.53
Rot. Bonds7

About 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(methoxymethoxy)ethanol

1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(methoxymethoxy)ethanol (PubChem CID 21114171) has the molecular formula C18H18BrClFN3O3 and a molecular weight of 458.72 g/mol. Its IUPAC name is 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(methoxymethoxy)ethanol.

Molecular Properties

Compound Name1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(methoxymethoxy)ethanol
PubChem CID21114171
Molecular FormulaC18H18BrClFN3O3
Molecular Weight458.72 g/mol
Exact Mass457.02
IUPAC Name1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(methoxymethoxy)ethanol
SMILESCOCOCC(O)c1cc2c(ncn2C)c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C18H18BrClFN3O3/c1-24-8-22-18-14(24)6-11(15(25)7-27-9-26-2)17(16(18)21)23-13-4-3-10(19)5-12(13)20/h3-6,8,15,23,25H,7,9H2,1-2H3
InChIKeyXCLACXHJHLOSQP-UHFFFAOYSA-N
XLogP4.53
TPSA68.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.72
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(methoxymethoxy)ethanol?
The IUPAC name of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(methoxymethoxy)ethanol (CID 21114171) is 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(methoxymethoxy)ethanol.
What is the SMILES notation for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(methoxymethoxy)ethanol?
The canonical SMILES for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(methoxymethoxy)ethanol is COCOCC(O)c1cc2c(ncn2C)c(F)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(methoxymethoxy)ethanol?
The InChIKey is XCLACXHJHLOSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClFN3O3/c1-24-8-22-18-14(24)6-11(15(25)7-27-9-26-2)17(16(18)21)23-13-4-3-10(19)5-12(13)20/h3-6,8,15,23,25H,7,9H2,1-2H3.
What are the key properties of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(methoxymethoxy)ethanol?
1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(methoxymethoxy)ethanol has a molecular weight of 458.72 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(methoxymethoxy)ethanol is sourced from PubChem (CID 21114171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).