diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methylidene]oxolane-3,3-dicarboxylate

C25H26O8 — CID 11797979

IUPACdiethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methylidene]oxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)/C(=C/c2cccc(OC)c2)COC1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H26O8/c1-4-29-23(26)25(24(27)30-5-2)18(11-16-7-6-8-19(12-16)28-3)14-31-22(25)17-9-10-20-21(13-17)33-15-32-20/h6-13,22H,4-5,14-15H2,1-3H3/b18-11+
InChIKeyHRCTVIWNWLVZQW-WOJGMQOQSA-N
MW454.48 g/mol
LogP3.69
Rot. Bonds7

About diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methylidene]oxolane-3,3-dicarboxylate

diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methylidene]oxolane-3,3-dicarboxylate (PubChem CID 11797979) has the molecular formula C25H26O8 and a molecular weight of 454.48 g/mol. Its IUPAC name is diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methylidene]oxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methylidene]oxolane-3,3-dicarboxylate
PubChem CID11797979
Molecular FormulaC25H26O8
Molecular Weight454.48 g/mol
Exact Mass454.16
IUPAC Namediethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methylidene]oxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)/C(=C/c2cccc(OC)c2)COC1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H26O8/c1-4-29-23(26)25(24(27)30-5-2)18(11-16-7-6-8-19(12-16)28-3)14-31-22(25)17-9-10-20-21(13-17)33-15-32-20/h6-13,22H,4-5,14-15H2,1-3H3/b18-11+
InChIKeyHRCTVIWNWLVZQW-WOJGMQOQSA-N
XLogP3.69
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methylidene]oxolane-3,3-dicarboxylate?
The IUPAC name of diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methylidene]oxolane-3,3-dicarboxylate (CID 11797979) is diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methylidene]oxolane-3,3-dicarboxylate.
What is the SMILES notation for diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methylidene]oxolane-3,3-dicarboxylate?
The canonical SMILES for diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methylidene]oxolane-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)/C(=C/c2cccc(OC)c2)COC1c1ccc2c(c1)OCO2.
What is the InChIKey of diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methylidene]oxolane-3,3-dicarboxylate?
The InChIKey is HRCTVIWNWLVZQW-WOJGMQOQSA-N. The full InChI is InChI=1S/C25H26O8/c1-4-29-23(26)25(24(27)30-5-2)18(11-16-7-6-8-19(12-16)28-3)14-31-22(25)17-9-10-20-21(13-17)33-15-32-20/h6-13,22H,4-5,14-15H2,1-3H3/b18-11+.
What are the key properties of diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methylidene]oxolane-3,3-dicarboxylate?
diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methylidene]oxolane-3,3-dicarboxylate has a molecular weight of 454.48 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methylidene]oxolane-3,3-dicarboxylate is sourced from PubChem (CID 11797979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).