ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate

C21H20O3 — CID 73311477

IUPACethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C(C)=C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C21H20O3/c1-3-24-21(23)19-18(16-12-8-5-9-13-16)17(14(2)20(19)22)15-10-6-4-7-11-15/h4-13,18-19H,3H2,1-2H3
InChIKeySOSHBOUGYBCORF-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.01
Rot. Bonds4

About ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate

ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate (PubChem CID 73311477) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate
PubChem CID73311477
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Nameethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C(C)=C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C21H20O3/c1-3-24-21(23)19-18(16-12-8-5-9-13-16)17(14(2)20(19)22)15-10-6-4-7-11-15/h4-13,18-19H,3H2,1-2H3
InChIKeySOSHBOUGYBCORF-UHFFFAOYSA-N
XLogP4.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,2R)-2-(4-methoxyphenyl)-5-oxo-3,4-diphenylcyclopent-3-ene-1-carboxylate
CID 16724985
diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 92844906
ethyl (4S)-2-methyl-5-oxo-4-phenyl-3,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 6925639
(4S,5R)-5-fluoro-2-methyl-3,4-diphenylcyclopent-2-en-1-one
CID 138979307
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate
CID 132560560
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569
ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 6997580
ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
CID 129438808
ethyl (3R,4S)-5-oxo-4-phenylpyrrolidine-3-carboxylate
CID 142553766
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate (CID 73311477) is ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C(C)=C(c2ccccc2)C1c1ccccc1.
What is the InChIKey of ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate?
The InChIKey is SOSHBOUGYBCORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3/c1-3-24-21(23)19-18(16-12-8-5-9-13-16)17(14(2)20(19)22)15-10-6-4-7-11-15/h4-13,18-19H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate?
ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 73311477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).