diethyl 3-[(E)-3-phenylprop-2-enoyl]cyclopent-3-ene-1,1-dicarboxylate

C20H22O5 — CID 46938691

IUPACdiethyl 3-[(E)-3-phenylprop-2-enoyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(C(=O)/C=C/c2ccccc2)C1
InChIInChI=1S/C20H22O5/c1-3-24-18(22)20(19(23)25-4-2)13-12-16(14-20)17(21)11-10-15-8-6-5-7-9-15/h5-12H,3-4,13-14H2,1-2H3/b11-10+
InChIKeyICPCMGATROHBLL-ZHACJKMWSA-N
MW342.39 g/mol
LogP3.10
Rot. Bonds7

About diethyl 3-[(E)-3-phenylprop-2-enoyl]cyclopent-3-ene-1,1-dicarboxylate

diethyl 3-[(E)-3-phenylprop-2-enoyl]cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 46938691) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is diethyl 3-[(E)-3-phenylprop-2-enoyl]cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[(E)-3-phenylprop-2-enoyl]cyclopent-3-ene-1,1-dicarboxylate
PubChem CID46938691
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Namediethyl 3-[(E)-3-phenylprop-2-enoyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(C(=O)/C=C/c2ccccc2)C1
InChIInChI=1S/C20H22O5/c1-3-24-18(22)20(19(23)25-4-2)13-12-16(14-20)17(21)11-10-15-8-6-5-7-9-15/h5-12H,3-4,13-14H2,1-2H3/b11-10+
InChIKeyICPCMGATROHBLL-ZHACJKMWSA-N
XLogP3.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 3-(1-cyclopropylideneethyl)cyclopent-3-ene-1,1-dicarboxylate
CID 101382043
diethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate
CID 10871472
ethyl 1-[(E)-3-phenylprop-2-enyl]cyclopropane-1-carboxylate
CID 134865085
ethyl carbamate;(E)-3-phenylprop-2-enoic acid
CID 70467325
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
diethyl 3-[(Z)-3,3,3-trideuterioprop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101120890
diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 134941037
diethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate
CID 46210382
ethyl 2-methylidene-4-phenylbut-3-enoate
CID 54282000
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl acetate;stilbene
CID 159556390
ethyl carbamate;stilbene
CID 175156091

Frequently Asked Questions

What is the IUPAC name of diethyl 3-[(E)-3-phenylprop-2-enoyl]cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-[(E)-3-phenylprop-2-enoyl]cyclopent-3-ene-1,1-dicarboxylate (CID 46938691) is diethyl 3-[(E)-3-phenylprop-2-enoyl]cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-[(E)-3-phenylprop-2-enoyl]cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-[(E)-3-phenylprop-2-enoyl]cyclopent-3-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC=C(C(=O)/C=C/c2ccccc2)C1.
What is the InChIKey of diethyl 3-[(E)-3-phenylprop-2-enoyl]cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is ICPCMGATROHBLL-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H22O5/c1-3-24-18(22)20(19(23)25-4-2)13-12-16(14-20)17(21)11-10-15-8-6-5-7-9-15/h5-12H,3-4,13-14H2,1-2H3/b11-10+.
What are the key properties of diethyl 3-[(E)-3-phenylprop-2-enoyl]cyclopent-3-ene-1,1-dicarboxylate?
diethyl 3-[(E)-3-phenylprop-2-enoyl]cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 342.39 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[(E)-3-phenylprop-2-enoyl]cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 46938691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).