diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-benzylideneoxolane-3,3-dicarboxylate

C24H24O7 — CID 10502433

IUPACdiethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-benzylideneoxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)/C(=C/c2ccccc2)COC1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H24O7/c1-3-27-22(25)24(23(26)28-4-2)18(12-16-8-6-5-7-9-16)14-29-21(24)17-10-11-19-20(13-17)31-15-30-19/h5-13,21H,3-4,14-15H2,1-2H3/b18-12+
InChIKeyLAIBIQMXIQNQBF-LDADJPATSA-N
MW424.45 g/mol
LogP3.68
Rot. Bonds6

About diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-benzylideneoxolane-3,3-dicarboxylate

diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-benzylideneoxolane-3,3-dicarboxylate (PubChem CID 10502433) has the molecular formula C24H24O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-benzylideneoxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-benzylideneoxolane-3,3-dicarboxylate
PubChem CID10502433
Molecular FormulaC24H24O7
Molecular Weight424.45 g/mol
Exact Mass424.15
IUPAC Namediethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-benzylideneoxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)/C(=C/c2ccccc2)COC1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H24O7/c1-3-27-22(25)24(23(26)28-4-2)18(12-16-8-6-5-7-9-16)14-29-21(24)17-10-11-19-20(13-17)31-15-30-19/h5-13,21H,3-4,14-15H2,1-2H3/b18-12+
InChIKeyLAIBIQMXIQNQBF-LDADJPATSA-N
XLogP3.68
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]oxolane-3,3-dicarboxylate
CID 10599813
diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methylidene]oxolane-3,3-dicarboxylate
CID 11797979
ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
CID 11460067
ethyl (2R,3R)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
CID 101351147
diethyl (3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate
CID 102326620
ethyl 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102569519
ethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 702568
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91414655
diethyl 4-(1,3-benzodioxol-5-yl)-1-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate
CID 2977787
diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 8613895
ethyl 2-(1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxylate
CID 71443761
ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate
CID 6172846

Frequently Asked Questions

What is the IUPAC name of diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-benzylideneoxolane-3,3-dicarboxylate?
The IUPAC name of diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-benzylideneoxolane-3,3-dicarboxylate (CID 10502433) is diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-benzylideneoxolane-3,3-dicarboxylate.
What is the SMILES notation for diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-benzylideneoxolane-3,3-dicarboxylate?
The canonical SMILES for diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-benzylideneoxolane-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)/C(=C/c2ccccc2)COC1c1ccc2c(c1)OCO2.
What is the InChIKey of diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-benzylideneoxolane-3,3-dicarboxylate?
The InChIKey is LAIBIQMXIQNQBF-LDADJPATSA-N. The full InChI is InChI=1S/C24H24O7/c1-3-27-22(25)24(23(26)28-4-2)18(12-16-8-6-5-7-9-16)14-29-21(24)17-10-11-19-20(13-17)31-15-30-19/h5-13,21H,3-4,14-15H2,1-2H3/b18-12+.
What are the key properties of diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-benzylideneoxolane-3,3-dicarboxylate?
diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-benzylideneoxolane-3,3-dicarboxylate has a molecular weight of 424.45 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-benzylideneoxolane-3,3-dicarboxylate is sourced from PubChem (CID 10502433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).