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

C18H16O3 — CID 24583172

IUPAC(2E)-4-hydroxy-2-[(4-methoxy-3-methylphenyl)methylidene]-3H-inden-1-one
SMILESCOc1ccc(/C=C2\Cc3c(O)cccc3C2=O)cc1C
InChIInChI=1S/C18H16O3/c1-11-8-12(6-7-17(11)21-2)9-13-10-15-14(18(13)20)4-3-5-16(15)19/h3-9,19H,10H2,1-2H3/b13-9+
InChIKeyCYLYSHAXQSYDSP-UKTHLTGXSA-N
MW280.32 g/mol
LogP3.53
Rot. Bonds2

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

(2E)-4-hydroxy-2-[(4-methoxy-3-methylphenyl)methylidene]-3H-inden-1-one (PubChem CID 24583172) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2E)-4-hydroxy-2-[(4-methoxy-3-methylphenyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-4-hydroxy-2-[(4-methoxy-3-methylphenyl)methylidene]-3H-inden-1-one
PubChem CID24583172
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name(2E)-4-hydroxy-2-[(4-methoxy-3-methylphenyl)methylidene]-3H-inden-1-one
SMILESCOc1ccc(/C=C2\Cc3c(O)cccc3C2=O)cc1C
InChIInChI=1S/C18H16O3/c1-11-8-12(6-7-17(11)21-2)9-13-10-15-14(18(13)20)4-3-5-16(15)19/h3-9,19H,10H2,1-2H3/b13-9+
InChIKeyCYLYSHAXQSYDSP-UKTHLTGXSA-N
XLogP3.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-4-hydroxy-2-[(4-methoxy-3-methylphenyl)methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-4-hydroxy-2-[(4-methoxy-3-methylphenyl)methylidene]-3H-inden-1-one (CID 24583172) is (2E)-4-hydroxy-2-[(4-methoxy-3-methylphenyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-4-hydroxy-2-[(4-methoxy-3-methylphenyl)methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-4-hydroxy-2-[(4-methoxy-3-methylphenyl)methylidene]-3H-inden-1-one is COc1ccc(/C=C2\Cc3c(O)cccc3C2=O)cc1C.
What is the InChIKey of (2E)-4-hydroxy-2-[(4-methoxy-3-methylphenyl)methylidene]-3H-inden-1-one?
The InChIKey is CYLYSHAXQSYDSP-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H16O3/c1-11-8-12(6-7-17(11)21-2)9-13-10-15-14(18(13)20)4-3-5-16(15)19/h3-9,19H,10H2,1-2H3/b13-9+.
What are the key properties of (2E)-4-hydroxy-2-[(4-methoxy-3-methylphenyl)methylidene]-3H-inden-1-one?
(2E)-4-hydroxy-2-[(4-methoxy-3-methylphenyl)methylidene]-3H-inden-1-one has a molecular weight of 280.32 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-hydroxy-2-[(4-methoxy-3-methylphenyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 24583172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).