diethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate

C21H22O4 — CID 10871472

IUPACdiethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=CC(=Cc3ccccc3)C=C2C1
InChIInChI=1S/C21H22O4/c1-3-24-19(22)21(20(23)25-4-2)13-17-11-16(12-18(17)14-21)10-15-8-6-5-7-9-15/h5-12H,3-4,13-14H2,1-2H3
InChIKeyMGGIOEGSLOVUKW-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.84
Rot. Bonds5

About diethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate

diethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate (PubChem CID 10871472) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is diethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate
PubChem CID10871472
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Namediethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=CC(=Cc3ccccc3)C=C2C1
InChIInChI=1S/C21H22O4/c1-3-24-19(22)21(20(23)25-4-2)13-17-11-16(12-18(17)14-21)10-15-8-6-5-7-9-15/h5-12H,3-4,13-14H2,1-2H3
InChIKeyMGGIOEGSLOVUKW-UHFFFAOYSA-N
XLogP3.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate?
The IUPAC name of diethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate (CID 10871472) is diethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=CC(=Cc3ccccc3)C=C2C1.
What is the InChIKey of diethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate?
The InChIKey is MGGIOEGSLOVUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-3-24-19(22)21(20(23)25-4-2)13-17-11-16(12-18(17)14-21)10-15-8-6-5-7-9-15/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of diethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate?
diethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate has a molecular weight of 338.40 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 10871472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).