4-hydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-3H-inden-1-one

C16H12O5 — CID 175378846

IUPAC4-hydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-3H-inden-1-one
SMILESO=C1C(=Cc2cc(O)c(O)c(O)c2)Cc2c(O)cccc21
InChIInChI=1S/C16H12O5/c17-12-3-1-2-10-11(12)7-9(15(10)20)4-8-5-13(18)16(21)14(19)6-8/h1-6,17-19,21H,7H2
InChIKeyBZGZQRZEJBGEHY-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.33
Rot. Bonds1

About 4-hydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-3H-inden-1-one

4-hydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-3H-inden-1-one (PubChem CID 175378846) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-hydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name4-hydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-3H-inden-1-one
PubChem CID175378846
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name4-hydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-3H-inden-1-one
SMILESO=C1C(=Cc2cc(O)c(O)c(O)c2)Cc2c(O)cccc21
InChIInChI=1S/C16H12O5/c17-12-3-1-2-10-11(12)7-9(15(10)20)4-8-5-13(18)16(21)14(19)6-8/h1-6,17-19,21H,7H2
InChIKeyBZGZQRZEJBGEHY-UHFFFAOYSA-N
XLogP2.33
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 4-hydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-3H-inden-1-one?
The IUPAC name of 4-hydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-3H-inden-1-one (CID 175378846) is 4-hydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for 4-hydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-3H-inden-1-one?
The canonical SMILES for 4-hydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-3H-inden-1-one is O=C1C(=Cc2cc(O)c(O)c(O)c2)Cc2c(O)cccc21.
What is the InChIKey of 4-hydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-3H-inden-1-one?
The InChIKey is BZGZQRZEJBGEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5/c17-12-3-1-2-10-11(12)7-9(15(10)20)4-8-5-13(18)16(21)14(19)6-8/h1-6,17-19,21H,7H2.
What are the key properties of 4-hydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-3H-inden-1-one?
4-hydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-3H-inden-1-one has a molecular weight of 284.27 g/mol, XLogP of 2.33, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 175378846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).