(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-hydroxy-3H-inden-1-one

C18H17NO2 — CID 56966263

IUPAC(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-hydroxy-3H-inden-1-one
SMILESCN(C)c1ccc(/C=C2\Cc3cc(O)ccc3C2=O)cc1
InChIInChI=1S/C18H17NO2/c1-19(2)15-5-3-12(4-6-15)9-14-10-13-11-16(20)7-8-17(13)18(14)21/h3-9,11,20H,10H2,1-2H3/b14-9+
InChIKeyGDCOZMKPXVVHLV-NTEUORMPSA-N
MW279.34 g/mol
LogP3.28
Rot. Bonds2

About (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-hydroxy-3H-inden-1-one

(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-hydroxy-3H-inden-1-one (PubChem CID 56966263) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-hydroxy-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-hydroxy-3H-inden-1-one
PubChem CID56966263
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-hydroxy-3H-inden-1-one
SMILESCN(C)c1ccc(/C=C2\Cc3cc(O)ccc3C2=O)cc1
InChIInChI=1S/C18H17NO2/c1-19(2)15-5-3-12(4-6-15)9-14-10-13-11-16(20)7-8-17(13)18(14)21/h3-9,11,20H,10H2,1-2H3/b14-9+
InChIKeyGDCOZMKPXVVHLV-NTEUORMPSA-N
XLogP3.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-hydroxy-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)-2-[[4-(dimethylamino)phenyl]methylidene]-5-hydroxy-3H-inden-1-one?
The IUPAC name of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-hydroxy-3H-inden-1-one (CID 56966263) is (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-hydroxy-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-hydroxy-3H-inden-1-one?
The canonical SMILES for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-hydroxy-3H-inden-1-one is CN(C)c1ccc(/C=C2\Cc3cc(O)ccc3C2=O)cc1.
What is the InChIKey of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-hydroxy-3H-inden-1-one?
The InChIKey is GDCOZMKPXVVHLV-NTEUORMPSA-N. The full InChI is InChI=1S/C18H17NO2/c1-19(2)15-5-3-12(4-6-15)9-14-10-13-11-16(20)7-8-17(13)18(14)21/h3-9,11,20H,10H2,1-2H3/b14-9+.
What are the key properties of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-hydroxy-3H-inden-1-one?
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-hydroxy-3H-inden-1-one has a molecular weight of 279.34 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-hydroxy-3H-inden-1-one is sourced from PubChem (CID 56966263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).