ethyl 5,6-diethoxy-3-oxo-1,2-dihydroindene-2-carboxylate

C16H20O5 — CID 21191717

IUPACethyl 5,6-diethoxy-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1Cc2cc(OCC)c(OCC)cc2C1=O
InChIInChI=1S/C16H20O5/c1-4-19-13-8-10-7-12(16(18)21-6-3)15(17)11(10)9-14(13)20-5-2/h8-9,12H,4-7H2,1-3H3
InChIKeyYBOVDRGKBSTJRG-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.40
Rot. Bonds6

About ethyl 5,6-diethoxy-3-oxo-1,2-dihydroindene-2-carboxylate

ethyl 5,6-diethoxy-3-oxo-1,2-dihydroindene-2-carboxylate (PubChem CID 21191717) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is ethyl 5,6-diethoxy-3-oxo-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,6-diethoxy-3-oxo-1,2-dihydroindene-2-carboxylate
PubChem CID21191717
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Nameethyl 5,6-diethoxy-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1Cc2cc(OCC)c(OCC)cc2C1=O
InChIInChI=1S/C16H20O5/c1-4-19-13-8-10-7-12(16(18)21-6-3)15(17)11(10)9-14(13)20-5-2/h8-9,12H,4-7H2,1-3H3
InChIKeyYBOVDRGKBSTJRG-UHFFFAOYSA-N
XLogP2.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.40
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

ethyl 5,6-difluoro-3-oxo-1,2-dihydroindene-2-carboxylate
CID 122554456
6-ethoxy-2-fluoro-5-methoxy-2,3-dihydroinden-1-one
CID 149158752
ethyl 2-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-5-yl)oxy]acetate
CID 166125448
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
5,6-dimethoxy-2-(3,4,5-trimethoxybenzoyl)-2,3-dihydroinden-1-one
CID 45101493
ethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
CID 25272250
ethyl 2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate
CID 57325675
ethyl 8-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
CID 66934705
ethyl 7-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
CID 66934628
ethyl 6-(acetyloxymethyl)-9,10-diethoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 121301617
ethyl 6-butoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 71201469
5,6-dimethoxy-2-(4-methoxybenzoyl)-2,3-dihydroinden-1-one
CID 45101491

Frequently Asked Questions

What is the IUPAC name of ethyl 5,6-diethoxy-3-oxo-1,2-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 5,6-diethoxy-3-oxo-1,2-dihydroindene-2-carboxylate (CID 21191717) is ethyl 5,6-diethoxy-3-oxo-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 5,6-diethoxy-3-oxo-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 5,6-diethoxy-3-oxo-1,2-dihydroindene-2-carboxylate is CCOC(=O)C1Cc2cc(OCC)c(OCC)cc2C1=O.
What is the InChIKey of ethyl 5,6-diethoxy-3-oxo-1,2-dihydroindene-2-carboxylate?
The InChIKey is YBOVDRGKBSTJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-4-19-13-8-10-7-12(16(18)21-6-3)15(17)11(10)9-14(13)20-5-2/h8-9,12H,4-7H2,1-3H3.
What are the key properties of ethyl 5,6-diethoxy-3-oxo-1,2-dihydroindene-2-carboxylate?
ethyl 5,6-diethoxy-3-oxo-1,2-dihydroindene-2-carboxylate has a molecular weight of 292.33 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6-diethoxy-3-oxo-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 21191717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).