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

C18H17NO — CID 5388521

IUPAC(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one
SMILESCN(C)c1ccc(/C=C2\Cc3ccccc3C2=O)cc1
InChIInChI=1S/C18H17NO/c1-19(2)16-9-7-13(8-10-16)11-15-12-14-5-3-4-6-17(14)18(15)20/h3-11H,12H2,1-2H3/b15-11+
InChIKeyYCKZAOPKIOWTEH-RVDMUPIBSA-N
MW263.34 g/mol
LogP3.58
Rot. Bonds2

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

(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one (PubChem CID 5388521) has the molecular formula C18H17NO and a molecular weight of 263.34 g/mol. Its IUPAC name is (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one
PubChem CID5388521
Molecular FormulaC18H17NO
Molecular Weight263.34 g/mol
Exact Mass263.13
IUPAC Name(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one
SMILESCN(C)c1ccc(/C=C2\Cc3ccccc3C2=O)cc1
InChIInChI=1S/C18H17NO/c1-19(2)16-9-7-13(8-10-16)11-15-12-14-5-3-4-6-17(14)18(15)20/h3-11H,12H2,1-2H3/b15-11+
InChIKeyYCKZAOPKIOWTEH-RVDMUPIBSA-N
XLogP3.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.58
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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Related Compounds

4,4'-Bis(dimethylamino)benzophenone
CID 7031
4,4'-Bis(diethylamino)benzophenone
CID 66663
N-(9-oxo-9H-fluoren-2-yl)acetamide
CID 18355
4-Dimethylaminochalcone
CID 5377268
Cyclopentanone, 2,5-bis[[4-(diethylamino)phenyl]methylene]-
CID 5702661
4-(Dimethylamino)benzophenone
CID 10737
2,6-Bis(4-(dimethylamino)benzylidene)-1-cyclohexanone
CID 1550696
4-Dimethylaminoacetophenone
CID 75037
2-((4-(Dimethylamino)phenyl)methylene)-1H-indene-1,3(2H)-dione
CID 89546
4-Dimethylamino-4'-fluorochalcone
CID 5709047
2,5-Bis(4-dimethylaminobenzylidene)cyclopentanone
CID 6382486
1,2-Bis(4-(dimethylamino)phenyl)ethane-1,2-dione
CID 222570

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one (CID 5388521) is (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one is CN(C)c1ccc(/C=C2\Cc3ccccc3C2=O)cc1.
What is the InChIKey of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one?
The InChIKey is YCKZAOPKIOWTEH-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H17NO/c1-19(2)16-9-7-13(8-10-16)11-15-12-14-5-3-4-6-17(14)18(15)20/h3-11H,12H2,1-2H3/b15-11+.
What are the key properties of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one?
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one has a molecular weight of 263.34 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one is sourced from PubChem (CID 5388521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).