[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate

C20H21F2NO6 — CID 7609685

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ccccc2OC(F)F)cc1OCC
InChIInChI=1S/C20H21F2NO6/c1-3-26-16-10-9-13(11-17(16)27-4-2)23-18(24)12-28-19(25)14-7-5-6-8-15(14)29-20(21)22/h5-11,20H,3-4,12H2,1-2H3,(H,23,24)
InChIKeyZMKUNBVBCULSMK-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.88
Rot. Bonds10

About [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate

[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate (PubChem CID 7609685) has the molecular formula C20H21F2NO6 and a molecular weight of 409.39 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
PubChem CID7609685
Molecular FormulaC20H21F2NO6
Molecular Weight409.39 g/mol
Exact Mass409.13
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ccccc2OC(F)F)cc1OCC
InChIInChI=1S/C20H21F2NO6/c1-3-26-16-10-9-13(11-17(16)27-4-2)23-18(24)12-28-19(25)14-7-5-6-8-15(14)29-20(21)22/h5-11,20H,3-4,12H2,1-2H3,(H,23,24)
InChIKeyZMKUNBVBCULSMK-UHFFFAOYSA-N
XLogP3.88
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691792
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485668
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 71905011
[2-(3-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691652
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2397865
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691735
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786352
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712285
[2-(3-ethylanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 8606058
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712088
[2-(3-acetylanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 8607199
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796100

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate (CID 7609685) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate is CCOc1ccc(NC(=O)COC(=O)c2ccccc2OC(F)F)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The InChIKey is ZMKUNBVBCULSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO6/c1-3-26-16-10-9-13(11-17(16)27-4-2)23-18(24)12-28-19(25)14-7-5-6-8-15(14)29-20(21)22/h5-11,20H,3-4,12H2,1-2H3,(H,23,24).
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate has a molecular weight of 409.39 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate is sourced from PubChem (CID 7609685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).