diethyl 6-(4-bromophenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

C20H21BrO5 — CID 100937132

IUPACdiethyl 6-(4-bromophenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(c3ccc(Br)cc3)C(=O)CC2C1
InChIInChI=1S/C20H21BrO5/c1-3-25-18(23)20(19(24)26-4-2)10-13-9-16(22)17(15(13)11-20)12-5-7-14(21)8-6-12/h5-8,13H,3-4,9-11H2,1-2H3
InChIKeyIJYIZKDTVBGMNR-UHFFFAOYSA-N
MW421.29 g/mol
LogP3.70
Rot. Bonds5

About diethyl 6-(4-bromophenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

diethyl 6-(4-bromophenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 100937132) has the molecular formula C20H21BrO5 and a molecular weight of 421.29 g/mol. Its IUPAC name is diethyl 6-(4-bromophenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-(4-bromophenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
PubChem CID100937132
Molecular FormulaC20H21BrO5
Molecular Weight421.29 g/mol
Exact Mass420.06
IUPAC Namediethyl 6-(4-bromophenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(c3ccc(Br)cc3)C(=O)CC2C1
InChIInChI=1S/C20H21BrO5/c1-3-25-18(23)20(19(24)26-4-2)10-13-9-16(22)17(15(13)11-20)12-5-7-14(21)8-6-12/h5-8,13H,3-4,9-11H2,1-2H3
InChIKeyIJYIZKDTVBGMNR-UHFFFAOYSA-N
XLogP3.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 6-(4-bromophenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dimethyl (4-bromobenzyl)[2-(4-bromophenyl)-2-oxoethyl]propanedioate
CID 1044256
Diethyl 7-oxo-8-phenyl-bicyclo[3.3.0]oct-1(8)-ene-3,3-dicarboxylate
CID 9997483
diethyl (3aR)-5-oxo-6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101037660
Ethyl 2-acetyl-4-(4-bromophenyl)-4-fluorobutanoate
CID 134861316
methyl (1R,2S)-2-(4-bromophenyl)-1-fluoro-4-methyl-5-oxo-3-phenylcyclopent-3-ene-1-carboxylate
CID 138979304
dimethyl (4E)-4-[(4-bromophenyl)-iodomethylidene]-3-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-methylcyclopentane-1,1-dicarboxylate
CID 162409766
Diethyl 2-[(4-bromophenyl)methyl]-2-(fluoromethyl)propanedioate
CID 164680503
1,3-Diethyl 2-(4-bromophenyl)-2-methylpropanedioate
CID 10616307
Ethyl 3-(4-bromophenyl)-2-methyl-3-oxopropanoate
CID 11161928
Ethyl 2-acetyl-4-(4-bromophenyl)-4-oxobutanoate
CID 14173974
Diethyl 2-[2-(4-bromophenyl)ethyl]-2-methylmalonate
CID 57624603
ethyl (2R)-2-benzyl-3-(4-bromophenyl)-3-oxopropanoate
CID 102294332

Frequently Asked Questions

What is the IUPAC name of diethyl 6-(4-bromophenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of diethyl 6-(4-bromophenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (CID 100937132) is diethyl 6-(4-bromophenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 6-(4-bromophenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 6-(4-bromophenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C(c3ccc(Br)cc3)C(=O)CC2C1.
What is the InChIKey of diethyl 6-(4-bromophenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is IJYIZKDTVBGMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO5/c1-3-25-18(23)20(19(24)26-4-2)10-13-9-16(22)17(15(13)11-20)12-5-7-14(21)8-6-12/h5-8,13H,3-4,9-11H2,1-2H3.
What are the key properties of diethyl 6-(4-bromophenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
diethyl 6-(4-bromophenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 421.29 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-(4-bromophenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 100937132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).