ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate

C19H16O4 — CID 23249734

IUPACethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1=O
InChIInChI=1S/C19H16O4/c1-3-23-19(21)17-16(12-7-5-4-6-8-12)14-10-9-13(22-2)11-15(14)18(17)20/h4-11H,3H2,1-2H3
InChIKeyDBMSEVNERSOURI-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.26
Rot. Bonds4

About ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate

ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate (PubChem CID 23249734) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate
PubChem CID23249734
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Nameethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1=O
InChIInChI=1S/C19H16O4/c1-3-23-19(21)17-16(12-7-5-4-6-8-12)14-10-9-13(22-2)11-15(14)18(17)20/h4-11H,3H2,1-2H3
InChIKeyDBMSEVNERSOURI-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate?
The IUPAC name of ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate (CID 23249734) is ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate?
The canonical SMILES for ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate is CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1=O.
What is the InChIKey of ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate?
The InChIKey is DBMSEVNERSOURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4/c1-3-23-19(21)17-16(12-7-5-4-6-8-12)14-10-9-13(22-2)11-15(14)18(17)20/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate?
ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-3-oxo-1-phenylindene-2-carboxylate is sourced from PubChem (CID 23249734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).