dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate

C24H20O5 — CID 11165142

IUPACdimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(c3ccccc3)C(=O)C(c3ccccc3)=C2C1
InChIInChI=1S/C24H20O5/c1-28-22(26)24(23(27)29-2)13-17-18(14-24)20(16-11-7-4-8-12-16)21(25)19(17)15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3
InChIKeyWBMASWJSCNNEEX-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.60
Rot. Bonds4

About dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate

dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate (PubChem CID 11165142) has the molecular formula C24H20O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate
PubChem CID11165142
Molecular FormulaC24H20O5
Molecular Weight388.42 g/mol
Exact Mass388.13
IUPAC Namedimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(c3ccccc3)C(=O)C(c3ccccc3)=C2C1
InChIInChI=1S/C24H20O5/c1-28-22(26)24(23(27)29-2)13-17-18(14-24)20(16-11-7-4-8-12-16)21(25)19(17)15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3
InChIKeyWBMASWJSCNNEEX-UHFFFAOYSA-N
XLogP3.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054695
dimethyl (3aZ,9Z)-4,9-dimethyl-8-oxo-6-phenyl-3,5,6,7-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate
CID 101396220
dimethyl 3-benzyl-4-(4-methoxycarbonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 11122399
dimethyl 6-(N-methylanilino)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
CID 162655566
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
dimethyl 7-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate
CID 164680766
dimethyl 5-iodo-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 175132782
dimethyl 6-methyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydropentalene-2,2-dicarboxylate
CID 177493653
ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one
CID 91380826
methyl 3-(4-phenylphenyl)oxetane-3-carboxylate
CID 116873513
dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 175230851
dimethyl 1-methyl-3-phenylimino-5,7-dihydrocyclopenta[c]thiopyran-6,6-dicarboxylate
CID 101357266

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate (CID 11165142) is dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(c3ccccc3)C(=O)C(c3ccccc3)=C2C1.
What is the InChIKey of dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate?
The InChIKey is WBMASWJSCNNEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O5/c1-28-22(26)24(23(27)29-2)13-17-18(14-24)20(16-11-7-4-8-12-16)21(25)19(17)15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3.
What are the key properties of dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate?
dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate has a molecular weight of 388.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 11165142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).