bis(prop-2-enyl) 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate

C20H20O4 — CID 70131463

IUPACbis(prop-2-enyl) 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
SMILESC=CCOC(=O)C1(C(=O)OCC=C)C=CC=C(c2ccccc2)C1
InChIInChI=1S/C20H20O4/c1-3-13-23-18(21)20(19(22)24-14-4-2)12-8-11-17(15-20)16-9-6-5-7-10-16/h3-12H,1-2,13-15H2
InChIKeyWAZXTEWPFJFEES-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.47
Rot. Bonds7

About bis(prop-2-enyl) 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate

bis(prop-2-enyl) 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate (PubChem CID 70131463) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is bis(prop-2-enyl) 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
PubChem CID70131463
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Namebis(prop-2-enyl) 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
SMILESC=CCOC(=O)C1(C(=O)OCC=C)C=CC=C(c2ccccc2)C1
InChIInChI=1S/C20H20O4/c1-3-13-23-18(21)20(19(22)24-14-4-2)12-8-11-17(15-20)16-9-6-5-7-10-16/h3-12H,1-2,13-15H2
InChIKeyWAZXTEWPFJFEES-UHFFFAOYSA-N
XLogP3.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate (CID 70131463) is bis(prop-2-enyl) 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate is C=CCOC(=O)C1(C(=O)OCC=C)C=CC=C(c2ccccc2)C1.
What is the InChIKey of bis(prop-2-enyl) 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate?
The InChIKey is WAZXTEWPFJFEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-3-13-23-18(21)20(19(22)24-14-4-2)12-8-11-17(15-20)16-9-6-5-7-10-16/h3-12H,1-2,13-15H2.
What are the key properties of bis(prop-2-enyl) 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate?
bis(prop-2-enyl) 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate has a molecular weight of 324.38 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate is sourced from PubChem (CID 70131463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).