ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate

C17H16O5 — CID 134953328

IUPACethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)C#CC1(C(=O)OCC)Cc2ccccc2C1=O
InChIInChI=1S/C17H16O5/c1-3-21-14(18)9-10-17(16(20)22-4-2)11-12-7-5-6-8-13(12)15(17)19/h5-8H,3-4,11H2,1-2H3
InChIKeyPCGAEOQLODPRPI-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.54
Rot. Bonds3

About ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate

ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate (PubChem CID 134953328) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate
PubChem CID134953328
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Nameethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)C#CC1(C(=O)OCC)Cc2ccccc2C1=O
InChIInChI=1S/C17H16O5/c1-3-21-14(18)9-10-17(16(20)22-4-2)11-12-7-5-6-8-13(12)15(17)19/h5-8H,3-4,11H2,1-2H3
InChIKeyPCGAEOQLODPRPI-UHFFFAOYSA-N
XLogP1.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-3-methylidene-1H-indene-2-carboxylate
CID 46850160
ethyl 6-(2-methyl-3-oxo-1H-inden-2-yl)hex-2-ynoate
CID 102588969
ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate
CID 135016562
ethyl 6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hex-2-ynoate
CID 25033850
ethyl (2R)-2-(4-bromobut-2-enyl)-3-oxo-1H-indene-2-carboxylate
CID 6713288
ethyl 2-benzyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 12858249
triethyl 5-oxo-2,3-dihydro-1H-2-benzazepine-3,4,4-tricarboxylate
CID 135020667
tert-butyl 2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate
CID 102157974
ethyl 4-oxo-3-prop-2-enyl-1H-isothiochromene-3-carboxylate
CID 102421373
2,2-diethoxy-3H-inden-1-one
CID 11557601
diethyl (4Z)-4-benzylidene-1,3-dihydronaphthalene-2,2-dicarboxylate
CID 14713456
ethyl 2-isocyano-5,10-dioxo-1,3-dihydrocyclopenta[b]anthracene-2-carboxylate
CID 10641234

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate (CID 134953328) is ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate is CCOC(=O)C#CC1(C(=O)OCC)Cc2ccccc2C1=O.
What is the InChIKey of ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate?
The InChIKey is PCGAEOQLODPRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-3-21-14(18)9-10-17(16(20)22-4-2)11-12-7-5-6-8-13(12)15(17)19/h5-8H,3-4,11H2,1-2H3.
What are the key properties of ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate?
ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 134953328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).