ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate

C21H14O5 — CID 822829

IUPACethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H14O5/c1-2-25-21(24)16-15-17(22)13-10-6-7-11-14(13)18(23)20(15)26-19(16)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyKUAHQNZYBKFZDR-UHFFFAOYSA-N
MW346.34 g/mol
LogP3.90
Rot. Bonds3

About ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate

ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate (PubChem CID 822829) has the molecular formula C21H14O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate
PubChem CID822829
Molecular FormulaC21H14O5
Molecular Weight346.34 g/mol
Exact Mass346.08
IUPAC Nameethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H14O5/c1-2-25-21(24)16-15-17(22)13-10-6-7-11-14(13)18(23)20(15)26-19(16)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyKUAHQNZYBKFZDR-UHFFFAOYSA-N
XLogP3.90
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-hydroxy-5-methyl-2-phenylfuran-3-carboxylate
CID 117059608
ethyl 2-methyl-4,9-dioxofuro[3,2-g]quinoline-3-carboxylate
CID 14895315
dipropyl 2,5-diphenylfuran-3,4-dicarboxylate
CID 141186958
ethyl 2-methoxy-4,5-diphenylfuran-3-carboxylate
CID 11056368
ethyl 4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-5-(4-hydroxyphenyl)-2-phenylfuran-3-carboxylate
CID 102189790
ethyl 1-oxo-3-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-4-carboxylate
CID 10990596
ethyl 1,8-dioxo-3,6-diphenylpyrano[3,4-c]pyran-4-carboxylate
CID 24774597
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
ethyl 2-aminoazulene-1-carboxylate
CID 11458568
diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate
CID 10500140
ethyl 11-oxobenzo[b]fluorene-10-carboxylate
CID 10946575
methyl 2-(chloromethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate
CID 118300484

Frequently Asked Questions

What is the IUPAC name of ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate (CID 822829) is ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate?
The InChIKey is KUAHQNZYBKFZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O5/c1-2-25-21(24)16-15-17(22)13-10-6-7-11-14(13)18(23)20(15)26-19(16)12-8-4-3-5-9-12/h3-11H,2H2,1H3.
What are the key properties of ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate?
ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate has a molecular weight of 346.34 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate is sourced from PubChem (CID 822829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).