[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate

C20H21F2NO6 — CID 2397865

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1OCC
InChIInChI=1S/C20H21F2NO6/c1-3-26-16-10-9-13(11-17(16)27-4-2)19(25)28-12-18(24)23-14-7-5-6-8-15(14)29-20(21)22/h5-11,20H,3-4,12H2,1-2H3,(H,23,24)
InChIKeyNNMZVKVBUCQJOK-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.88
Rot. Bonds10

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate (PubChem CID 2397865) has the molecular formula C20H21F2NO6 and a molecular weight of 409.39 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
PubChem CID2397865
Molecular FormulaC20H21F2NO6
Molecular Weight409.39 g/mol
Exact Mass409.13
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1OCC
InChIInChI=1S/C20H21F2NO6/c1-3-26-16-10-9-13(11-17(16)27-4-2)19(25)28-12-18(24)23-14-7-5-6-8-15(14)29-20(21)22/h5-11,20H,3-4,12H2,1-2H3,(H,23,24)
InChIKeyNNMZVKVBUCQJOK-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-(2,3-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712231
N-[2-(difluoromethoxy)phenyl]-2-(2-ethoxyphenoxy)acetamide
CID 7941491
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712087
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712285
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712119
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609685
[2-(2-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607046
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781439
3-O-[2-(2-ethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860631
[2-(2-ethylanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 30388748
[2-(2-ethylanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558698
methyl 3-bromo-4-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzoate
CID 36941226

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate (CID 2397865) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1OCC.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate?
The InChIKey is NNMZVKVBUCQJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO6/c1-3-26-16-10-9-13(11-17(16)27-4-2)19(25)28-12-18(24)23-14-7-5-6-8-15(14)29-20(21)22/h5-11,20H,3-4,12H2,1-2H3,(H,23,24).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate 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-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate is sourced from PubChem (CID 2397865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).