1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(oxolan-2-ylmethoxy)benzoate

C22H22F2N2O4 — CID 134026060

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(oxolan-2-ylmethoxy)benzoate
SMILESCC(OC(=O)c1cccc(OCC2CCCO2)c1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C22H22F2N2O4/c1-14(20-25-18-9-2-3-10-19(18)26(20)22(23)24)30-21(27)15-6-4-7-16(12-15)29-13-17-8-5-11-28-17/h2-4,6-7,9-10,12,14,17,22H,5,8,11,13H2,1H3
InChIKeyQQGCLXJRGDYCJB-UHFFFAOYSA-N
MW416.42 g/mol
LogP4.91
Rot. Bonds7

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(oxolan-2-ylmethoxy)benzoate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(oxolan-2-ylmethoxy)benzoate (PubChem CID 134026060) has the molecular formula C22H22F2N2O4 and a molecular weight of 416.42 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(oxolan-2-ylmethoxy)benzoate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(oxolan-2-ylmethoxy)benzoate
PubChem CID134026060
Molecular FormulaC22H22F2N2O4
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(oxolan-2-ylmethoxy)benzoate
SMILESCC(OC(=O)c1cccc(OCC2CCCO2)c1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C22H22F2N2O4/c1-14(20-25-18-9-2-3-10-19(18)26(20)22(23)24)30-21(27)15-6-4-7-16(12-15)29-13-17-8-5-11-28-17/h2-4,6-7,9-10,12,14,17,22H,5,8,11,13H2,1H3
InChIKeyQQGCLXJRGDYCJB-UHFFFAOYSA-N
XLogP4.91
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate
CID 52548700
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl benzoate
CID 18155834
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate
CID 40656243
1-[3-(oxolan-2-ylmethoxy)phenyl]ethanone
CID 24697722
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1H-indazole-5-carboxylate
CID 71898644
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 55773756
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate
CID 134001745
propan-2-yl 4-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 24633199
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-methylcyclopropane-1-carboxylate
CID 134011207
2-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]propanoic acid
CID 119225550
N-(3-methylbutyl)-3-(oxolan-2-ylmethoxy)benzamide
CID 134023713
methyl 3-[[3-[[(2R)-oxolan-2-yl]methoxy]benzoyl]amino]benzoate
CID 25496492

Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(oxolan-2-ylmethoxy)benzoate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(oxolan-2-ylmethoxy)benzoate (CID 134026060) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(oxolan-2-ylmethoxy)benzoate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(oxolan-2-ylmethoxy)benzoate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(oxolan-2-ylmethoxy)benzoate is CC(OC(=O)c1cccc(OCC2CCCO2)c1)c1nc2ccccc2n1C(F)F.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(oxolan-2-ylmethoxy)benzoate?
The InChIKey is QQGCLXJRGDYCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O4/c1-14(20-25-18-9-2-3-10-19(18)26(20)22(23)24)30-21(27)15-6-4-7-16(12-15)29-13-17-8-5-11-28-17/h2-4,6-7,9-10,12,14,17,22H,5,8,11,13H2,1H3.
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(oxolan-2-ylmethoxy)benzoate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(oxolan-2-ylmethoxy)benzoate has a molecular weight of 416.42 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(oxolan-2-ylmethoxy)benzoate is sourced from PubChem (CID 134026060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).