4-[[4-(dimethylamino)phenyl]methylidene]-5,5-dimethyl-3-phenylcyclohex-2-en-1-one

C23H25NO — CID 68835678

IUPAC4-[[4-(dimethylamino)phenyl]methylidene]-5,5-dimethyl-3-phenylcyclohex-2-en-1-one
SMILESCN(C)c1ccc(C=C2C(c3ccccc3)=CC(=O)CC2(C)C)cc1
InChIInChI=1S/C23H25NO/c1-23(2)16-20(25)15-21(18-8-6-5-7-9-18)22(23)14-17-10-12-19(13-11-17)24(3)4/h5-15H,16H2,1-4H3
InChIKeyWALKSMHAQVZKQJ-UHFFFAOYSA-N
MW331.46 g/mol
LogP5.22
Rot. Bonds3

About 4-[[4-(dimethylamino)phenyl]methylidene]-5,5-dimethyl-3-phenylcyclohex-2-en-1-one

4-[[4-(dimethylamino)phenyl]methylidene]-5,5-dimethyl-3-phenylcyclohex-2-en-1-one (PubChem CID 68835678) has the molecular formula C23H25NO and a molecular weight of 331.46 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]methylidene]-5,5-dimethyl-3-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]methylidene]-5,5-dimethyl-3-phenylcyclohex-2-en-1-one
PubChem CID68835678
Molecular FormulaC23H25NO
Molecular Weight331.46 g/mol
Exact Mass331.19
IUPAC Name4-[[4-(dimethylamino)phenyl]methylidene]-5,5-dimethyl-3-phenylcyclohex-2-en-1-one
SMILESCN(C)c1ccc(C=C2C(c3ccccc3)=CC(=O)CC2(C)C)cc1
InChIInChI=1S/C23H25NO/c1-23(2)16-20(25)15-21(18-8-6-5-7-9-18)22(23)14-17-10-12-19(13-11-17)24(3)4/h5-15H,16H2,1-4H3
InChIKeyWALKSMHAQVZKQJ-UHFFFAOYSA-N
XLogP5.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]methylidene]-5,5-dimethyl-3-phenylcyclohex-2-en-1-one?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]methylidene]-5,5-dimethyl-3-phenylcyclohex-2-en-1-one (CID 68835678) is 4-[[4-(dimethylamino)phenyl]methylidene]-5,5-dimethyl-3-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]methylidene]-5,5-dimethyl-3-phenylcyclohex-2-en-1-one?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]methylidene]-5,5-dimethyl-3-phenylcyclohex-2-en-1-one is CN(C)c1ccc(C=C2C(c3ccccc3)=CC(=O)CC2(C)C)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]methylidene]-5,5-dimethyl-3-phenylcyclohex-2-en-1-one?
The InChIKey is WALKSMHAQVZKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO/c1-23(2)16-20(25)15-21(18-8-6-5-7-9-18)22(23)14-17-10-12-19(13-11-17)24(3)4/h5-15H,16H2,1-4H3.
What are the key properties of 4-[[4-(dimethylamino)phenyl]methylidene]-5,5-dimethyl-3-phenylcyclohex-2-en-1-one?
4-[[4-(dimethylamino)phenyl]methylidene]-5,5-dimethyl-3-phenylcyclohex-2-en-1-one has a molecular weight of 331.46 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]methylidene]-5,5-dimethyl-3-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 68835678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).