(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-3H-inden-1-one

C17H14O4 — CID 155543739

IUPAC(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-3H-inden-1-one
SMILESCOc1cccc2c1C/C(=C\c1ccc(O)c(O)c1)C2=O
InChIInChI=1S/C17H14O4/c1-21-16-4-2-3-12-13(16)9-11(17(12)20)7-10-5-6-14(18)15(19)8-10/h2-8,18-19H,9H2,1H3/b11-7+
InChIKeyLKHYVVXHJUGZNH-YRNVUSSQSA-N
MW282.30 g/mol
LogP2.93
Rot. Bonds2

About (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-3H-inden-1-one

(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-3H-inden-1-one (PubChem CID 155543739) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-3H-inden-1-one
PubChem CID155543739
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-3H-inden-1-one
SMILESCOc1cccc2c1C/C(=C\c1ccc(O)c(O)c1)C2=O
InChIInChI=1S/C17H14O4/c1-21-16-4-2-3-12-13(16)9-11(17(12)20)7-10-5-6-14(18)15(19)8-10/h2-8,18-19H,9H2,1H3/b11-7+
InChIKeyLKHYVVXHJUGZNH-YRNVUSSQSA-N
XLogP2.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-3H-inden-1-one?
The IUPAC name of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-3H-inden-1-one (CID 155543739) is (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-3H-inden-1-one is COc1cccc2c1C/C(=C\c1ccc(O)c(O)c1)C2=O.
What is the InChIKey of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-3H-inden-1-one?
The InChIKey is LKHYVVXHJUGZNH-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H14O4/c1-21-16-4-2-3-12-13(16)9-11(17(12)20)7-10-5-6-14(18)15(19)8-10/h2-8,18-19H,9H2,1H3/b11-7+.
What are the key properties of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-3H-inden-1-one?
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-3H-inden-1-one has a molecular weight of 282.30 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-3H-inden-1-one is sourced from PubChem (CID 155543739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).