2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-5-ethoxy-6-fluoro-1H-benzimidazole

C25H23F3N2O3 — CID 70648186

IUPAC2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-5-ethoxy-6-fluoro-1H-benzimidazole
SMILESCCOc1cc2nc(C(OCC)c3ccc(OCc4cc(F)ccc4F)cc3)[nH]c2cc1F
InChIInChI=1S/C25H23F3N2O3/c1-3-31-23-13-22-21(12-20(23)28)29-25(30-22)24(32-4-2)15-5-8-18(9-6-15)33-14-16-11-17(26)7-10-19(16)27/h5-13,24H,3-4,14H2,1-2H3,(H,29,30)
InChIKeyFNDRPMANOFWHKW-UHFFFAOYSA-N
MW456.46 g/mol
LogP6.08
Rot. Bonds9

About 2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-5-ethoxy-6-fluoro-1H-benzimidazole

2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-5-ethoxy-6-fluoro-1H-benzimidazole (PubChem CID 70648186) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is 2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-5-ethoxy-6-fluoro-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-5-ethoxy-6-fluoro-1H-benzimidazole
PubChem CID70648186
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Name2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-5-ethoxy-6-fluoro-1H-benzimidazole
SMILESCCOc1cc2nc(C(OCC)c3ccc(OCc4cc(F)ccc4F)cc3)[nH]c2cc1F
InChIInChI=1S/C25H23F3N2O3/c1-3-31-23-13-22-21(12-20(23)28)29-25(30-22)24(32-4-2)15-5-8-18(9-6-15)33-14-16-11-17(26)7-10-19(16)27/h5-13,24H,3-4,14H2,1-2H3,(H,29,30)
InChIKeyFNDRPMANOFWHKW-UHFFFAOYSA-N
XLogP6.08
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[4-[(2,5-difluorophenyl)methoxy]phenyl]ethyl]-5-ethoxy-6-fluoro-1H-benzimidazole
CID 89433715
6-chloro-2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-1H-benzimidazole
CID 54673270
2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-6-(iodomethyl)-1H-benzimidazole
CID 89436472
2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-5,6-difluoro-1H-benzimidazole
CID 71294898
2-[1-[4-[(2,5-difluorophenyl)methoxy]phenyl]ethoxymethyl]-6-fluoro-1H-benzimidazole
CID 71294532
2-[ethoxy-[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1H-imidazo[4,5-b]pyridine
CID 70648182
6-ethoxy-2-[ethoxy-[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1H-benzimidazole
CID 70648166
6-ethoxy-2-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethyl]-1H-benzimidazole
CID 89433744
(1S)-1-[4-[(2,5-difluorophenyl)methoxy]phenyl]ethanol
CID 78930848
tert-butyl-[4-[ethoxy-(6-ethoxy-1H-benzimidazol-2-yl)methyl]phenoxy]-dimethylsilane
CID 71294561
2-[[3-bromo-4-(trifluoromethoxy)phenyl]-ethoxymethyl]-6-fluoro-1H-benzimidazole
CID 70648773
2-[(2-ethoxyphenoxy)methyl]-1,4-difluorobenzene
CID 112842348

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-5-ethoxy-6-fluoro-1H-benzimidazole?
The IUPAC name of 2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-5-ethoxy-6-fluoro-1H-benzimidazole (CID 70648186) is 2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-5-ethoxy-6-fluoro-1H-benzimidazole.
What is the SMILES notation for 2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-5-ethoxy-6-fluoro-1H-benzimidazole?
The canonical SMILES for 2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-5-ethoxy-6-fluoro-1H-benzimidazole is CCOc1cc2nc(C(OCC)c3ccc(OCc4cc(F)ccc4F)cc3)[nH]c2cc1F.
What is the InChIKey of 2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-5-ethoxy-6-fluoro-1H-benzimidazole?
The InChIKey is FNDRPMANOFWHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c1-3-31-23-13-22-21(12-20(23)28)29-25(30-22)24(32-4-2)15-5-8-18(9-6-15)33-14-16-11-17(26)7-10-19(16)27/h5-13,24H,3-4,14H2,1-2H3,(H,29,30).
What are the key properties of 2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-5-ethoxy-6-fluoro-1H-benzimidazole?
2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-5-ethoxy-6-fluoro-1H-benzimidazole has a molecular weight of 456.46 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-5-ethoxy-6-fluoro-1H-benzimidazole is sourced from PubChem (CID 70648186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).