(2E)-4-hydroxy-2-[(4-methylphenyl)methylidene]-3H-inden-1-one

C17H14O2 — CID 17476606

IUPAC(2E)-4-hydroxy-2-[(4-methylphenyl)methylidene]-3H-inden-1-one
SMILESCc1ccc(/C=C2\Cc3c(O)cccc3C2=O)cc1
InChIInChI=1S/C17H14O2/c1-11-5-7-12(8-6-11)9-13-10-15-14(17(13)19)3-2-4-16(15)18/h2-9,18H,10H2,1H3/b13-9+
InChIKeyFRBUTMGYFZNUTK-UKTHLTGXSA-N
MW250.30 g/mol
LogP3.52
Rot. Bonds1

About (2E)-4-hydroxy-2-[(4-methylphenyl)methylidene]-3H-inden-1-one

(2E)-4-hydroxy-2-[(4-methylphenyl)methylidene]-3H-inden-1-one (PubChem CID 17476606) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2E)-4-hydroxy-2-[(4-methylphenyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-4-hydroxy-2-[(4-methylphenyl)methylidene]-3H-inden-1-one
PubChem CID17476606
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name(2E)-4-hydroxy-2-[(4-methylphenyl)methylidene]-3H-inden-1-one
SMILESCc1ccc(/C=C2\Cc3c(O)cccc3C2=O)cc1
InChIInChI=1S/C17H14O2/c1-11-5-7-12(8-6-11)9-13-10-15-14(17(13)19)3-2-4-16(15)18/h2-9,18H,10H2,1H3/b13-9+
InChIKeyFRBUTMGYFZNUTK-UKTHLTGXSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-hydroxy-2-[(4-methylphenyl)methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-4-hydroxy-2-[(4-methylphenyl)methylidene]-3H-inden-1-one (CID 17476606) is (2E)-4-hydroxy-2-[(4-methylphenyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-4-hydroxy-2-[(4-methylphenyl)methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-4-hydroxy-2-[(4-methylphenyl)methylidene]-3H-inden-1-one is Cc1ccc(/C=C2\Cc3c(O)cccc3C2=O)cc1.
What is the InChIKey of (2E)-4-hydroxy-2-[(4-methylphenyl)methylidene]-3H-inden-1-one?
The InChIKey is FRBUTMGYFZNUTK-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H14O2/c1-11-5-7-12(8-6-11)9-13-10-15-14(17(13)19)3-2-4-16(15)18/h2-9,18H,10H2,1H3/b13-9+.
What are the key properties of (2E)-4-hydroxy-2-[(4-methylphenyl)methylidene]-3H-inden-1-one?
(2E)-4-hydroxy-2-[(4-methylphenyl)methylidene]-3H-inden-1-one has a molecular weight of 250.30 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-hydroxy-2-[(4-methylphenyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 17476606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).