ethyl 5,6-dimethoxy-1-oxo-3-phenylindene-2-carboxylate

C20H18O5 — CID 102411940

IUPACethyl 5,6-dimethoxy-1-oxo-3-phenylindene-2-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2cc(OC)c(OC)cc2C1=O
InChIInChI=1S/C20H18O5/c1-4-25-20(22)18-17(12-8-6-5-7-9-12)13-10-15(23-2)16(24-3)11-14(13)19(18)21/h5-11H,4H2,1-3H3
InChIKeyYLSOMJRSGSEYSD-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.27
Rot. Bonds5

About ethyl 5,6-dimethoxy-1-oxo-3-phenylindene-2-carboxylate

ethyl 5,6-dimethoxy-1-oxo-3-phenylindene-2-carboxylate (PubChem CID 102411940) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is ethyl 5,6-dimethoxy-1-oxo-3-phenylindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,6-dimethoxy-1-oxo-3-phenylindene-2-carboxylate
PubChem CID102411940
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Nameethyl 5,6-dimethoxy-1-oxo-3-phenylindene-2-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2cc(OC)c(OC)cc2C1=O
InChIInChI=1S/C20H18O5/c1-4-25-20(22)18-17(12-8-6-5-7-9-12)13-10-15(23-2)16(24-3)11-14(13)19(18)21/h5-11H,4H2,1-3H3
InChIKeyYLSOMJRSGSEYSD-UHFFFAOYSA-N
XLogP3.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5,6-dimethoxy-1-oxo-3-phenylindene-2-carboxylate?
The IUPAC name of ethyl 5,6-dimethoxy-1-oxo-3-phenylindene-2-carboxylate (CID 102411940) is ethyl 5,6-dimethoxy-1-oxo-3-phenylindene-2-carboxylate.
What is the SMILES notation for ethyl 5,6-dimethoxy-1-oxo-3-phenylindene-2-carboxylate?
The canonical SMILES for ethyl 5,6-dimethoxy-1-oxo-3-phenylindene-2-carboxylate is CCOC(=O)C1=C(c2ccccc2)c2cc(OC)c(OC)cc2C1=O.
What is the InChIKey of ethyl 5,6-dimethoxy-1-oxo-3-phenylindene-2-carboxylate?
The InChIKey is YLSOMJRSGSEYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-4-25-20(22)18-17(12-8-6-5-7-9-12)13-10-15(23-2)16(24-3)11-14(13)19(18)21/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 5,6-dimethoxy-1-oxo-3-phenylindene-2-carboxylate?
ethyl 5,6-dimethoxy-1-oxo-3-phenylindene-2-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6-dimethoxy-1-oxo-3-phenylindene-2-carboxylate is sourced from PubChem (CID 102411940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).