[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C17H19F2NO7 — CID 9341699

IUPAC[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCOc1cc(CCNC(=O)COC(=O)C2=COCCO2)ccc1OC(F)F
InChIInChI=1S/C17H19F2NO7/c1-23-13-8-11(2-3-12(13)27-17(18)19)4-5-20-15(21)10-26-16(22)14-9-24-6-7-25-14/h2-3,8-9,17H,4-7,10H2,1H3,(H,20,21)
InChIKeyBTEZZSLFLNZBRS-UHFFFAOYSA-N
MW387.34 g/mol
LogP1.39
Rot. Bonds9

About [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 9341699) has the molecular formula C17H19F2NO7 and a molecular weight of 387.34 g/mol. Its IUPAC name is [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID9341699
Molecular FormulaC17H19F2NO7
Molecular Weight387.34 g/mol
Exact Mass387.11
IUPAC Name[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCOc1cc(CCNC(=O)COC(=O)C2=COCCO2)ccc1OC(F)F
InChIInChI=1S/C17H19F2NO7/c1-23-13-8-11(2-3-12(13)27-17(18)19)4-5-20-15(21)10-26-16(22)14-9-24-6-7-25-14/h2-3,8-9,17H,4-7,10H2,1H3,(H,20,21)
InChIKeyBTEZZSLFLNZBRS-UHFFFAOYSA-N
XLogP1.39
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9490830
[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200274
[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 9199439
1-amino-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]cyclopropane-1-carboxamide
CID 65464069
[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013918
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 5186489
N-[4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 46438041
2-(4-acetylphenoxy)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide
CID 17424738
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 24549061
4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 31788051
(3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8857035

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 9341699) is [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is COc1cc(CCNC(=O)COC(=O)C2=COCCO2)ccc1OC(F)F.
What is the InChIKey of [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is BTEZZSLFLNZBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO7/c1-23-13-8-11(2-3-12(13)27-17(18)19)4-5-20-15(21)10-26-16(22)14-9-24-6-7-25-14/h2-3,8-9,17H,4-7,10H2,1H3,(H,20,21).
What are the key properties of [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 387.34 g/mol, XLogP of 1.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 9341699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).