(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide

C17H21F2NO5S — CID 46558587

IUPAC(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)N(C)C2CCS(=O)(=O)C2)ccc1OC(F)F
InChIInChI=1S/C17H21F2NO5S/c1-3-24-15-10-12(4-6-14(15)25-17(18)19)5-7-16(21)20(2)13-8-9-26(22,23)11-13/h4-7,10,13,17H,3,8-9,11H2,1-2H3/b7-5+
InChIKeyUAQZORCXOSEEOV-FNORWQNLSA-N
MW389.42 g/mol
LogP2.35
Rot. Bonds7

About (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide (PubChem CID 46558587) has the molecular formula C17H21F2NO5S and a molecular weight of 389.42 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
PubChem CID46558587
Molecular FormulaC17H21F2NO5S
Molecular Weight389.42 g/mol
Exact Mass389.11
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)N(C)C2CCS(=O)(=O)C2)ccc1OC(F)F
InChIInChI=1S/C17H21F2NO5S/c1-3-24-15-10-12(4-6-14(15)25-17(18)19)5-7-16(21)20(2)13-8-9-26(22,23)11-13/h4-7,10,13,17H,3,8-9,11H2,1-2H3/b7-5+
InChIKeyUAQZORCXOSEEOV-FNORWQNLSA-N
XLogP2.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 93011669
(E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 51327302
(E)-N-(1,1-dioxothiolan-3-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-propylprop-2-enamide
CID 55330276
(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 46426344
(E)-3-[4-(difluoromethoxy)phenyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylprop-2-enehydrazide
CID 39967572
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide
CID 6594755
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide
CID 46647606
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
CID 30807995
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 8960830
3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78771470
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 30798114

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide (CID 46558587) is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide is CCOc1cc(/C=C/C(=O)N(C)C2CCS(=O)(=O)C2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide?
The InChIKey is UAQZORCXOSEEOV-FNORWQNLSA-N. The full InChI is InChI=1S/C17H21F2NO5S/c1-3-24-15-10-12(4-6-14(15)25-17(18)19)5-7-16(21)20(2)13-8-9-26(22,23)11-13/h4-7,10,13,17H,3,8-9,11H2,1-2H3/b7-5+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide has a molecular weight of 389.42 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 46558587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).