ethyl 3-(1,6-dimethoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)prop-2-enoate

C22H22O7 — CID 67895675

IUPACethyl 3-(1,6-dimethoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2c(c1OC)C(=O)OCc1cc(C)cc(OC)c1O2
InChIInChI=1S/C22H22O7/c1-5-27-18(23)9-7-14-6-8-16-19(21(14)26-4)22(24)28-12-15-10-13(2)11-17(25-3)20(15)29-16/h6-11H,5,12H2,1-4H3
InChIKeyZNWUPSYGTVJSMV-UHFFFAOYSA-N
MW398.41 g/mol
LogP4.05
Rot. Bonds5

About ethyl 3-(1,6-dimethoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)prop-2-enoate

ethyl 3-(1,6-dimethoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)prop-2-enoate (PubChem CID 67895675) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is ethyl 3-(1,6-dimethoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(1,6-dimethoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)prop-2-enoate
PubChem CID67895675
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Nameethyl 3-(1,6-dimethoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2c(c1OC)C(=O)OCc1cc(C)cc(OC)c1O2
InChIInChI=1S/C22H22O7/c1-5-27-18(23)9-7-14-6-8-16-19(21(14)26-4)22(24)28-12-15-10-13(2)11-17(25-3)20(15)29-16/h6-11H,5,12H2,1-4H3
InChIKeyZNWUPSYGTVJSMV-UHFFFAOYSA-N
XLogP4.05
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-(1,6-dimethoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)prop-2-enoate with MolForge

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Related Compounds

ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337
[2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 2-ethyl-2-methylbutanoate
CID 58749065
ethyl (E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 56950643
6-[3-azabicyclo[3.2.0]heptan-3-yl(hydroxy)methoxy]-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
CID 142889751
2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(4,4,4-trifluorobutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one
CID 58749411
ethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate
CID 174504187
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
1-methoxy-8-methyl-2-(3-methylbutanoyl)-6-(4-methylpent-1-ynyl)-10H-benzo[b][1,5]benzodioxocin-12-one
CID 58749206
(3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8873171
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
ethyl 3-(4-acetyl-2,3-dimethoxyphenyl)prop-2-enoate
CID 57264189
ethyl (E)-3-(2-fluoro-3-methoxyphenyl)prop-2-enoate
CID 119086600

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,6-dimethoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(1,6-dimethoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)prop-2-enoate (CID 67895675) is ethyl 3-(1,6-dimethoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(1,6-dimethoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(1,6-dimethoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)prop-2-enoate is CCOC(=O)C=Cc1ccc2c(c1OC)C(=O)OCc1cc(C)cc(OC)c1O2.
What is the InChIKey of ethyl 3-(1,6-dimethoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)prop-2-enoate?
The InChIKey is ZNWUPSYGTVJSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O7/c1-5-27-18(23)9-7-14-6-8-16-19(21(14)26-4)22(24)28-12-15-10-13(2)11-17(25-3)20(15)29-16/h6-11H,5,12H2,1-4H3.
What are the key properties of ethyl 3-(1,6-dimethoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)prop-2-enoate?
ethyl 3-(1,6-dimethoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)prop-2-enoate has a molecular weight of 398.41 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,6-dimethoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)prop-2-enoate is sourced from PubChem (CID 67895675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).