diethyl (4Z)-4-benzylidene-2-phenyl-5-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate

C32H34O8 — CID 10530621

IUPACdiethyl (4Z)-4-benzylidene-2-phenyl-5-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)/C(=C/c2ccccc2)C(c2cc(OC)c(OC)c(OC)c2)OC1c1ccccc1
InChIInChI=1S/C32H34O8/c1-6-38-30(33)32(31(34)39-7-2)24(18-21-14-10-8-11-15-21)27(40-29(32)22-16-12-9-13-17-22)23-19-25(35-3)28(37-5)26(20-23)36-4/h8-20,27,29H,6-7H2,1-5H3/b24-18+
InChIKeyDRFJHZBTQZGNPQ-HKOYGPOVSA-N
MW546.62 g/mol
LogP5.72
Rot. Bonds10

About diethyl (4Z)-4-benzylidene-2-phenyl-5-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate

diethyl (4Z)-4-benzylidene-2-phenyl-5-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate (PubChem CID 10530621) has the molecular formula C32H34O8 and a molecular weight of 546.62 g/mol. Its IUPAC name is diethyl (4Z)-4-benzylidene-2-phenyl-5-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (4Z)-4-benzylidene-2-phenyl-5-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate
PubChem CID10530621
Molecular FormulaC32H34O8
Molecular Weight546.62 g/mol
Exact Mass546.23
IUPAC Namediethyl (4Z)-4-benzylidene-2-phenyl-5-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)/C(=C/c2ccccc2)C(c2cc(OC)c(OC)c(OC)c2)OC1c1ccccc1
InChIInChI=1S/C32H34O8/c1-6-38-30(33)32(31(34)39-7-2)24(18-21-14-10-8-11-15-21)27(40-29(32)22-16-12-9-13-17-22)23-19-25(35-3)28(37-5)26(20-23)36-4/h8-20,27,29H,6-7H2,1-5H3/b24-18+
InChIKeyDRFJHZBTQZGNPQ-HKOYGPOVSA-N
XLogP5.72
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethyl (4Z)-4-benzylidene-2-phenyl-5-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl (4Z)-4-benzylidene-2-phenyl-5-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate?
The IUPAC name of diethyl (4Z)-4-benzylidene-2-phenyl-5-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate (CID 10530621) is diethyl (4Z)-4-benzylidene-2-phenyl-5-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate.
What is the SMILES notation for diethyl (4Z)-4-benzylidene-2-phenyl-5-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate?
The canonical SMILES for diethyl (4Z)-4-benzylidene-2-phenyl-5-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)/C(=C/c2ccccc2)C(c2cc(OC)c(OC)c(OC)c2)OC1c1ccccc1.
What is the InChIKey of diethyl (4Z)-4-benzylidene-2-phenyl-5-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate?
The InChIKey is DRFJHZBTQZGNPQ-HKOYGPOVSA-N. The full InChI is InChI=1S/C32H34O8/c1-6-38-30(33)32(31(34)39-7-2)24(18-21-14-10-8-11-15-21)27(40-29(32)22-16-12-9-13-17-22)23-19-25(35-3)28(37-5)26(20-23)36-4/h8-20,27,29H,6-7H2,1-5H3/b24-18+.
What are the key properties of diethyl (4Z)-4-benzylidene-2-phenyl-5-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate?
diethyl (4Z)-4-benzylidene-2-phenyl-5-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate has a molecular weight of 546.62 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4Z)-4-benzylidene-2-phenyl-5-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate is sourced from PubChem (CID 10530621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).