2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3H-inden-1-one

C16H12O4 — CID 171340810

IUPAC2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3H-inden-1-one
SMILESO=C1C(=Cc2ccc(O)c(O)c2)Cc2cccc(O)c21
InChIInChI=1S/C16H12O4/c17-12-5-4-9(7-14(12)19)6-11-8-10-2-1-3-13(18)15(10)16(11)20/h1-7,17-19H,8H2
InChIKeyJAZRQNUBFAWFGH-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.63
Rot. Bonds1

About 2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3H-inden-1-one

2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3H-inden-1-one (PubChem CID 171340810) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3H-inden-1-one.

Molecular Properties

Compound Name2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3H-inden-1-one
PubChem CID171340810
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3H-inden-1-one
SMILESO=C1C(=Cc2ccc(O)c(O)c2)Cc2cccc(O)c21
InChIInChI=1S/C16H12O4/c17-12-5-4-9(7-14(12)19)6-11-8-10-2-1-3-13(18)15(10)16(11)20/h1-7,17-19H,8H2
InChIKeyJAZRQNUBFAWFGH-UHFFFAOYSA-N
XLogP2.63
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.63
H-Bond Donors ≤ 53
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 2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3H-inden-1-one?
The IUPAC name of 2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3H-inden-1-one (CID 171340810) is 2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3H-inden-1-one.
What is the SMILES notation for 2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3H-inden-1-one?
The canonical SMILES for 2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3H-inden-1-one is O=C1C(=Cc2ccc(O)c(O)c2)Cc2cccc(O)c21.
What is the InChIKey of 2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3H-inden-1-one?
The InChIKey is JAZRQNUBFAWFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c17-12-5-4-9(7-14(12)19)6-11-8-10-2-1-3-13(18)15(10)16(11)20/h1-7,17-19H,8H2.
What are the key properties of 2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3H-inden-1-one?
2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3H-inden-1-one has a molecular weight of 268.27 g/mol, XLogP of 2.63, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3H-inden-1-one is sourced from PubChem (CID 171340810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).