[2-bromo-5-fluoro-4-(5-phenylmethoxybenzimidazol-1-yl)phenyl]methyl acetate

C23H18BrFN2O3 — CID 67174349

IUPAC[2-bromo-5-fluoro-4-(5-phenylmethoxybenzimidazol-1-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1cc(F)c(-n2cnc3cc(OCc4ccccc4)ccc32)cc1Br
InChIInChI=1S/C23H18BrFN2O3/c1-15(28)29-13-17-9-20(25)23(11-19(17)24)27-14-26-21-10-18(7-8-22(21)27)30-12-16-5-3-2-4-6-16/h2-11,14H,12-13H2,1H3
InChIKeyOAZWLAMXJDJYAG-UHFFFAOYSA-N
MW469.31 g/mol
LogP5.57
Rot. Bonds6

About [2-bromo-5-fluoro-4-(5-phenylmethoxybenzimidazol-1-yl)phenyl]methyl acetate

[2-bromo-5-fluoro-4-(5-phenylmethoxybenzimidazol-1-yl)phenyl]methyl acetate (PubChem CID 67174349) has the molecular formula C23H18BrFN2O3 and a molecular weight of 469.31 g/mol. Its IUPAC name is [2-bromo-5-fluoro-4-(5-phenylmethoxybenzimidazol-1-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[2-bromo-5-fluoro-4-(5-phenylmethoxybenzimidazol-1-yl)phenyl]methyl acetate
PubChem CID67174349
Molecular FormulaC23H18BrFN2O3
Molecular Weight469.31 g/mol
Exact Mass468.05
IUPAC Name[2-bromo-5-fluoro-4-(5-phenylmethoxybenzimidazol-1-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1cc(F)c(-n2cnc3cc(OCc4ccccc4)ccc32)cc1Br
InChIInChI=1S/C23H18BrFN2O3/c1-15(28)29-13-17-9-20(25)23(11-19(17)24)27-14-26-21-10-18(7-8-22(21)27)30-12-16-5-3-2-4-6-16/h2-11,14H,12-13H2,1H3
InChIKeyOAZWLAMXJDJYAG-UHFFFAOYSA-N
XLogP5.57
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.31
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-fluoro-4-(5-phenylmethoxybenzimidazol-1-yl)phenyl]methyl acetate?
The IUPAC name of [2-bromo-5-fluoro-4-(5-phenylmethoxybenzimidazol-1-yl)phenyl]methyl acetate (CID 67174349) is [2-bromo-5-fluoro-4-(5-phenylmethoxybenzimidazol-1-yl)phenyl]methyl acetate.
What is the SMILES notation for [2-bromo-5-fluoro-4-(5-phenylmethoxybenzimidazol-1-yl)phenyl]methyl acetate?
The canonical SMILES for [2-bromo-5-fluoro-4-(5-phenylmethoxybenzimidazol-1-yl)phenyl]methyl acetate is CC(=O)OCc1cc(F)c(-n2cnc3cc(OCc4ccccc4)ccc32)cc1Br.
What is the InChIKey of [2-bromo-5-fluoro-4-(5-phenylmethoxybenzimidazol-1-yl)phenyl]methyl acetate?
The InChIKey is OAZWLAMXJDJYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN2O3/c1-15(28)29-13-17-9-20(25)23(11-19(17)24)27-14-26-21-10-18(7-8-22(21)27)30-12-16-5-3-2-4-6-16/h2-11,14H,12-13H2,1H3.
What are the key properties of [2-bromo-5-fluoro-4-(5-phenylmethoxybenzimidazol-1-yl)phenyl]methyl acetate?
[2-bromo-5-fluoro-4-(5-phenylmethoxybenzimidazol-1-yl)phenyl]methyl acetate has a molecular weight of 469.31 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-fluoro-4-(5-phenylmethoxybenzimidazol-1-yl)phenyl]methyl acetate is sourced from PubChem (CID 67174349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).