1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate

C23H22F2N2O3 — CID 55491816

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
SMILESCC(OC(=O)CCC(=O)c1ccc2c(c1)CCC2)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C23H22F2N2O3/c1-14(22-26-18-7-2-3-8-19(18)27(22)23(24)25)30-21(29)12-11-20(28)17-10-9-15-5-4-6-16(15)13-17/h2-3,7-10,13-14,23H,4-6,11-12H2,1H3
InChIKeyODMBCNFZHUVFGB-UHFFFAOYSA-N
MW412.44 g/mol
LogP5.19
Rot. Bonds7

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate (PubChem CID 55491816) has the molecular formula C23H22F2N2O3 and a molecular weight of 412.44 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
PubChem CID55491816
Molecular FormulaC23H22F2N2O3
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
SMILESCC(OC(=O)CCC(=O)c1ccc2c(c1)CCC2)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C23H22F2N2O3/c1-14(22-26-18-7-2-3-8-19(18)27(22)23(24)25)30-21(29)12-11-20(28)17-10-9-15-5-4-6-16(15)13-17/h2-3,7-10,13-14,23H,4-6,11-12H2,1H3
InChIKeyODMBCNFZHUVFGB-UHFFFAOYSA-N
XLogP5.19
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate with MolForge

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Related Compounds

3-Ethoxycarbonylmethyl-2-methyl-1-(2-oxo-2-phenyl-ethyl)-3H-benzoimidazol-1-ium
CID 16682441
Ethyl 2-[3-(1-benzylbenzimidazol-2-yl)phenyl]-2,2-difluoroacetate
CID 162398157
alpha-(1-Methyl-2-benzimidazolyl)benzyl benzoate
CID 13147436
1-(2-ethoxy-2-oxoethyl)-2-methyl-3-(2-oxo-2-phenylethyl)-1H-3,1-benzimidazol-3-ium
CID 1674982
Ethyl 2-[6-benzoyl-2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 76316231
Ethyl 2-[5-benzoyl-2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 76334415
2-[4-[[2-[(2,2,2-Trifluoroacetyl)oxymethyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 53990241
2-[4-[[2-(Hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 67733349
(2,2,2-Trifluoroacetyl) 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 88389717
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate
CID 129230420
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate
CID 129230422
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate
CID 129230536

Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate (CID 55491816) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate is CC(OC(=O)CCC(=O)c1ccc2c(c1)CCC2)c1nc2ccccc2n1C(F)F.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The InChIKey is ODMBCNFZHUVFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O3/c1-14(22-26-18-7-2-3-8-19(18)27(22)23(24)25)30-21(29)12-11-20(28)17-10-9-15-5-4-6-16(15)13-17/h2-3,7-10,13-14,23H,4-6,11-12H2,1H3.
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate has a molecular weight of 412.44 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate is sourced from PubChem (CID 55491816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).