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

C22H25NO — CID 165341499

IUPAC5-tert-butyl-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one
SMILESCN(C)c1ccc(C=C2Cc3cc(C(C)(C)C)ccc3C2=O)cc1
InChIInChI=1S/C22H25NO/c1-22(2,3)18-8-11-20-16(14-18)13-17(21(20)24)12-15-6-9-19(10-7-15)23(4)5/h6-12,14H,13H2,1-5H3
InChIKeyFIPRAEMFXIOEJJ-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.87
Rot. Bonds2

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

5-tert-butyl-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one (PubChem CID 165341499) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is 5-tert-butyl-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name5-tert-butyl-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one
PubChem CID165341499
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC Name5-tert-butyl-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one
SMILESCN(C)c1ccc(C=C2Cc3cc(C(C)(C)C)ccc3C2=O)cc1
InChIInChI=1S/C22H25NO/c1-22(2,3)18-8-11-20-16(14-18)13-17(21(20)24)12-15-6-9-19(10-7-15)23(4)5/h6-12,14H,13H2,1-5H3
InChIKeyFIPRAEMFXIOEJJ-UHFFFAOYSA-N
XLogP4.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one?
The IUPAC name of 5-tert-butyl-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one (CID 165341499) is 5-tert-butyl-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one.
What is the SMILES notation for 5-tert-butyl-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one?
The canonical SMILES for 5-tert-butyl-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one is CN(C)c1ccc(C=C2Cc3cc(C(C)(C)C)ccc3C2=O)cc1.
What is the InChIKey of 5-tert-butyl-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one?
The InChIKey is FIPRAEMFXIOEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO/c1-22(2,3)18-8-11-20-16(14-18)13-17(21(20)24)12-15-6-9-19(10-7-15)23(4)5/h6-12,14H,13H2,1-5H3.
What are the key properties of 5-tert-butyl-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one?
5-tert-butyl-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one has a molecular weight of 319.45 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one is sourced from PubChem (CID 165341499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).