ethyl (3E)-3-hydroxyimino-5-methoxy-1-phenylindene-2-carboxylate

C19H17NO4 — CID 11845115

IUPACethyl (3E)-3-hydroxyimino-5-methoxy-1-phenylindene-2-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2/C1=N\O
InChIInChI=1S/C19H17NO4/c1-3-24-19(21)17-16(12-7-5-4-6-8-12)14-10-9-13(23-2)11-15(14)18(17)20-22/h4-11,22H,3H2,1-2H3/b20-18+
InChIKeyOGEXUTDGCILBGP-CZIZESTLSA-N
MW323.35 g/mol
LogP3.25
Rot. Bonds4

About ethyl (3E)-3-hydroxyimino-5-methoxy-1-phenylindene-2-carboxylate

ethyl (3E)-3-hydroxyimino-5-methoxy-1-phenylindene-2-carboxylate (PubChem CID 11845115) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl (3E)-3-hydroxyimino-5-methoxy-1-phenylindene-2-carboxylate.

Molecular Properties

Compound Nameethyl (3E)-3-hydroxyimino-5-methoxy-1-phenylindene-2-carboxylate
PubChem CID11845115
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Nameethyl (3E)-3-hydroxyimino-5-methoxy-1-phenylindene-2-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2/C1=N\O
InChIInChI=1S/C19H17NO4/c1-3-24-19(21)17-16(12-7-5-4-6-8-12)14-10-9-13(23-2)11-15(14)18(17)20-22/h4-11,22H,3H2,1-2H3/b20-18+
InChIKeyOGEXUTDGCILBGP-CZIZESTLSA-N
XLogP3.25
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-hydroxyimino-5-methoxy-1-phenylindene-2-carboxylate?
The IUPAC name of ethyl (3E)-3-hydroxyimino-5-methoxy-1-phenylindene-2-carboxylate (CID 11845115) is ethyl (3E)-3-hydroxyimino-5-methoxy-1-phenylindene-2-carboxylate.
What is the SMILES notation for ethyl (3E)-3-hydroxyimino-5-methoxy-1-phenylindene-2-carboxylate?
The canonical SMILES for ethyl (3E)-3-hydroxyimino-5-methoxy-1-phenylindene-2-carboxylate is CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2/C1=N\O.
What is the InChIKey of ethyl (3E)-3-hydroxyimino-5-methoxy-1-phenylindene-2-carboxylate?
The InChIKey is OGEXUTDGCILBGP-CZIZESTLSA-N. The full InChI is InChI=1S/C19H17NO4/c1-3-24-19(21)17-16(12-7-5-4-6-8-12)14-10-9-13(23-2)11-15(14)18(17)20-22/h4-11,22H,3H2,1-2H3/b20-18+.
What are the key properties of ethyl (3E)-3-hydroxyimino-5-methoxy-1-phenylindene-2-carboxylate?
ethyl (3E)-3-hydroxyimino-5-methoxy-1-phenylindene-2-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-hydroxyimino-5-methoxy-1-phenylindene-2-carboxylate is sourced from PubChem (CID 11845115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).