[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

C20H16F2O6 — CID 16619601

IUPAC[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCc1ccc(OC(F)F)c(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H16F2O6/c1-12-2-5-16(28-20(21)22)14(8-12)15(23)10-25-19(24)7-4-13-3-6-17-18(9-13)27-11-26-17/h2-9,20H,10-11H2,1H3/b7-4+
InChIKeyOXWQJSYGUVAJOC-QPJJXVBHSA-N
MW390.34 g/mol
LogP3.76
Rot. Bonds7

About [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 16619601) has the molecular formula C20H16F2O6 and a molecular weight of 390.34 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID16619601
Molecular FormulaC20H16F2O6
Molecular Weight390.34 g/mol
Exact Mass390.09
IUPAC Name[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCc1ccc(OC(F)F)c(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H16F2O6/c1-12-2-5-16(28-20(21)22)14(8-12)15(23)10-25-19(24)7-4-13-3-6-17-18(9-13)27-11-26-17/h2-9,20H,10-11H2,1H3/b7-4+
InChIKeyOXWQJSYGUVAJOC-QPJJXVBHSA-N
XLogP3.76
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 16619516
[2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780663
[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 16619414
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705215
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2468667
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2121293
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8673995
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8954039
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623897
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971731
[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7518932
1-[2-(difluoromethoxy)-5-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
CID 24670835

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 16619601) is [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is Cc1ccc(OC(F)F)c(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c1.
What is the InChIKey of [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is OXWQJSYGUVAJOC-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H16F2O6/c1-12-2-5-16(28-20(21)22)14(8-12)15(23)10-25-19(24)7-4-13-3-6-17-18(9-13)27-11-26-17/h2-9,20H,10-11H2,1H3/b7-4+.
What are the key properties of [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 390.34 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 16619601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).