1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate

C21H22F2N2O4 — CID 55369561

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate
SMILESCOc1cccc(CCC(=O)OC(C)c2nc3ccccc3n2C(F)F)c1OC
InChIInChI=1S/C21H22F2N2O4/c1-13(20-24-15-8-4-5-9-16(15)25(20)21(22)23)29-18(26)12-11-14-7-6-10-17(27-2)19(14)28-3/h4-10,13,21H,11-12H2,1-3H3
InChIKeySQAUZIRKEVWRDR-UHFFFAOYSA-N
MW404.41 g/mol
LogP4.69
Rot. Bonds8

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate (PubChem CID 55369561) has the molecular formula C21H22F2N2O4 and a molecular weight of 404.41 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate
PubChem CID55369561
Molecular FormulaC21H22F2N2O4
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate
SMILESCOc1cccc(CCC(=O)OC(C)c2nc3ccccc3n2C(F)F)c1OC
InChIInChI=1S/C21H22F2N2O4/c1-13(20-24-15-8-4-5-9-16(15)25(20)21(22)23)29-18(26)12-11-14-7-6-10-17(27-2)19(14)28-3/h4-10,13,21H,11-12H2,1-3H3
InChIKeySQAUZIRKEVWRDR-UHFFFAOYSA-N
XLogP4.69
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate
CID 40656243
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 55380808
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl benzoate
CID 18155834
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 55369618
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[4-(trifluoromethoxy)phenyl]acetate
CID 55756648
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(4-oxoquinazolin-3-yl)acetate
CID 78799129
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate
CID 52548700
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 55491816
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate
CID 134001745
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate
CID 18155838
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-methylcyclopropane-1-carboxylate
CID 134011207
[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate
CID 52532641

Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate (CID 55369561) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate is COc1cccc(CCC(=O)OC(C)c2nc3ccccc3n2C(F)F)c1OC.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate?
The InChIKey is SQAUZIRKEVWRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O4/c1-13(20-24-15-8-4-5-9-16(15)25(20)21(22)23)29-18(26)12-11-14-7-6-10-17(27-2)19(14)28-3/h4-10,13,21H,11-12H2,1-3H3.
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate has a molecular weight of 404.41 g/mol, XLogP of 4.69, 8 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-(2,3-dimethoxyphenyl)propanoate is sourced from PubChem (CID 55369561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).