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

C16H12O3 — CID 6474892

IUPAC(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2ccc(O)c(O)c2)Cc2ccccc21
InChIInChI=1S/C16H12O3/c17-14-6-5-10(8-15(14)18)7-12-9-11-3-1-2-4-13(11)16(12)19/h1-8,17-18H,9H2/b12-7+
InChIKeyPPOMQCAGVJQMEO-KPKJPENVSA-N
MW252.27 g/mol
LogP2.92
Rot. Bonds1

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

(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-inden-1-one (PubChem CID 6474892) has the molecular formula C16H12O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-inden-1-one
PubChem CID6474892
Molecular FormulaC16H12O3
Molecular Weight252.27 g/mol
Exact Mass252.08
IUPAC Name(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2ccc(O)c(O)c2)Cc2ccccc21
InChIInChI=1S/C16H12O3/c17-14-6-5-10(8-15(14)18)7-12-9-11-3-1-2-4-13(11)16(12)19/h1-8,17-18H,9H2/b12-7+
InChIKeyPPOMQCAGVJQMEO-KPKJPENVSA-N
XLogP2.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-3H-inden-1-one?
The IUPAC name of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-inden-1-one (CID 6474892) is (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-inden-1-one is O=C1/C(=C/c2ccc(O)c(O)c2)Cc2ccccc21.
What is the InChIKey of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-inden-1-one?
The InChIKey is PPOMQCAGVJQMEO-KPKJPENVSA-N. The full InChI is InChI=1S/C16H12O3/c17-14-6-5-10(8-15(14)18)7-12-9-11-3-1-2-4-13(11)16(12)19/h1-8,17-18H,9H2/b12-7+.
What are the key properties of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-inden-1-one?
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-inden-1-one has a molecular weight of 252.27 g/mol, XLogP of 2.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 6474892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).