[2-(3,5-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate

C20H21F2NO5 — CID 42371527

IUPAC[2-(3,5-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(=O)Nc2cc(F)cc(F)c2)cc1OCC
InChIInChI=1S/C20H21F2NO5/c1-3-7-27-17-6-5-13(8-18(17)26-4-2)20(25)28-12-19(24)23-16-10-14(21)9-15(22)11-16/h5-6,8-11H,3-4,7,12H2,1-2H3,(H,23,24)
InChIKeyXZCHUHVGODFWTN-UHFFFAOYSA-N
MW393.39 g/mol
LogP3.95
Rot. Bonds9

About [2-(3,5-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate

[2-(3,5-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate (PubChem CID 42371527) has the molecular formula C20H21F2NO5 and a molecular weight of 393.39 g/mol. Its IUPAC name is [2-(3,5-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[2-(3,5-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
PubChem CID42371527
Molecular FormulaC20H21F2NO5
Molecular Weight393.39 g/mol
Exact Mass393.14
IUPAC Name[2-(3,5-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(=O)Nc2cc(F)cc(F)c2)cc1OCC
InChIInChI=1S/C20H21F2NO5/c1-3-7-27-17-6-5-13(8-18(17)26-4-2)20(25)28-12-19(24)23-16-10-14(21)9-15(22)11-16/h5-6,8-11H,3-4,7,12H2,1-2H3,(H,23,24)
InChIKeyXZCHUHVGODFWTN-UHFFFAOYSA-N
XLogP3.95
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,6-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7556805
[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7556829
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 2646544
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 8885391
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 42971508
[2-(4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501342
[2-(2-ethylanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 30388748
[2-(methylamino)-2-oxoethyl] 3,4-dipropoxybenzoate
CID 8537066
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386855
[2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904218
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 8572691
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7908854

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
The IUPAC name of [2-(3,5-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate (CID 42371527) is [2-(3,5-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate.
What is the SMILES notation for [2-(3,5-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
The canonical SMILES for [2-(3,5-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate is CCCOc1ccc(C(=O)OCC(=O)Nc2cc(F)cc(F)c2)cc1OCC.
What is the InChIKey of [2-(3,5-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
The InChIKey is XZCHUHVGODFWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO5/c1-3-7-27-17-6-5-13(8-18(17)26-4-2)20(25)28-12-19(24)23-16-10-14(21)9-15(22)11-16/h5-6,8-11H,3-4,7,12H2,1-2H3,(H,23,24).
What are the key properties of [2-(3,5-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
[2-(3,5-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate has a molecular weight of 393.39 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 42371527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).