diethyl 5-ethoxy-7-phenyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate

C23H28O5 — CID 134980224

IUPACdiethyl 5-ethoxy-7-phenyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(C1)C(c1ccccc1)=CC(OCC)C2
InChIInChI=1S/C23H28O5/c1-4-26-18-12-17-14-23(21(24)27-5-2,22(25)28-6-3)15-20(17)19(13-18)16-10-8-7-9-11-16/h7-11,13,18H,4-6,12,14-15H2,1-3H3
InChIKeyIHYOHZBWBPKSQV-UHFFFAOYSA-N
MW384.47 g/mol
LogP4.08
Rot. Bonds7

About diethyl 5-ethoxy-7-phenyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate

diethyl 5-ethoxy-7-phenyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate (PubChem CID 134980224) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is diethyl 5-ethoxy-7-phenyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-ethoxy-7-phenyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
PubChem CID134980224
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Namediethyl 5-ethoxy-7-phenyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(C1)C(c1ccccc1)=CC(OCC)C2
InChIInChI=1S/C23H28O5/c1-4-26-18-12-17-14-23(21(24)27-5-2,22(25)28-6-3)15-20(17)19(13-18)16-10-8-7-9-11-16/h7-11,13,18H,4-6,12,14-15H2,1-3H3
InChIKeyIHYOHZBWBPKSQV-UHFFFAOYSA-N
XLogP4.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.08
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

Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
3,3,5,5-Tetramethyl-6-phenyldihydro-2H-pyran-2,4(3H)-dione
CID 534358
4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione
CID 5291593
3-(4-Iodo-phenyl)-8-oxa-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 23449967
2H-Pyran-2-acetic acid, tetrahydro-6-(10-phenyldecyl)-, methyl ester
CID 5273615
Propanedioic acid, 2-methyl-2-phenyl-, 1,3-diethyl ester
CID 98549
Diethyl ethylphenylmalonate
CID 66450
Ethyl 2,2-dibenzyl-3-oxobutanoate
CID 521112
3-(4-Fluoro-phenyl)-8-oxa-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 23449989
2-Benzyl-2-methyl-malonic acid diethyl ester
CID 3329123
Ethyl 1-benzyl-2-oxocycloheptane-1-carboxylate
CID 264854
4,4-Dimethyl-3-(2-phenylethenyl)-2-oxaspiro[5.5]undecane-1,5-dione
CID 2893981

Frequently Asked Questions

What is the IUPAC name of diethyl 5-ethoxy-7-phenyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate?
The IUPAC name of diethyl 5-ethoxy-7-phenyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate (CID 134980224) is diethyl 5-ethoxy-7-phenyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 5-ethoxy-7-phenyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate?
The canonical SMILES for diethyl 5-ethoxy-7-phenyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C(C1)C(c1ccccc1)=CC(OCC)C2.
What is the InChIKey of diethyl 5-ethoxy-7-phenyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate?
The InChIKey is IHYOHZBWBPKSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5/c1-4-26-18-12-17-14-23(21(24)27-5-2,22(25)28-6-3)15-20(17)19(13-18)16-10-8-7-9-11-16/h7-11,13,18H,4-6,12,14-15H2,1-3H3.
What are the key properties of diethyl 5-ethoxy-7-phenyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate?
diethyl 5-ethoxy-7-phenyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate has a molecular weight of 384.47 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-ethoxy-7-phenyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate is sourced from PubChem (CID 134980224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).