(2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-1-one

C30H30FNO — CID 127027866

IUPAC(2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-1-one
SMILESCCN(CC)c1ccc(/C=C2\CCC/C(=C\c3ccc(-c4ccc(F)cc4)cc3)C2=O)cc1
InChIInChI=1S/C30H30FNO/c1-3-32(4-2)29-18-10-23(11-19-29)21-27-7-5-6-26(30(27)33)20-22-8-12-24(13-9-22)25-14-16-28(31)17-15-25/h8-21H,3-7H2,1-2H3/b26-20+,27-21+
InChIKeyJCKUVOCCGXUETQ-CRYYDKFDSA-N
MW439.57 g/mol
LogP7.56
Rot. Bonds6

About (2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-1-one

(2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-1-one (PubChem CID 127027866) has the molecular formula C30H30FNO and a molecular weight of 439.57 g/mol. Its IUPAC name is (2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-1-one
PubChem CID127027866
Molecular FormulaC30H30FNO
Molecular Weight439.57 g/mol
Exact Mass439.23
IUPAC Name(2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-1-one
SMILESCCN(CC)c1ccc(/C=C2\CCC/C(=C\c3ccc(-c4ccc(F)cc4)cc3)C2=O)cc1
InChIInChI=1S/C30H30FNO/c1-3-32(4-2)29-18-10-23(11-19-29)21-27-7-5-6-26(30(27)33)20-22-8-12-24(13-9-22)25-14-16-28(31)17-15-25/h8-21H,3-7H2,1-2H3/b26-20+,27-21+
InChIKeyJCKUVOCCGXUETQ-CRYYDKFDSA-N
XLogP7.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.57
LogP ≤ 57.56
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': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-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

Related Compounds

4,4'-Bis(diethylamino)benzophenone
CID 66663
4-Dimethylaminochalcone
CID 5377268
Cyclopentanone, 2,5-bis[[4-(diethylamino)phenyl]methylene]-
CID 5702661
2,6-Bis(4-(dimethylamino)benzylidene)-1-cyclohexanone
CID 1550696
4-Dimethylamino-4'-fluorochalcone
CID 5709047
BW284C51
CID 1338
(1E,4E)-1-[4-(Dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,4-pentadiene-3-one
CID 52936702
[4-(2-Fluorophenyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 1321088
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one
CID 1551607
1,5-Bis(4-allyldimethylammoniumphenyl)pentan-3-one dibromide
CID 25162986
4-(Diethylamino)benzophenone
CID 226270
1-[4-(Dimethylamino)phenyl]-5-(4-methylphenyl)penta-1,4-dien-3-one
CID 6365412

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-1-one (CID 127027866) is (2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-1-one is CCN(CC)c1ccc(/C=C2\CCC/C(=C\c3ccc(-c4ccc(F)cc4)cc3)C2=O)cc1.
What is the InChIKey of (2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-1-one?
The InChIKey is JCKUVOCCGXUETQ-CRYYDKFDSA-N. The full InChI is InChI=1S/C30H30FNO/c1-3-32(4-2)29-18-10-23(11-19-29)21-27-7-5-6-26(30(27)33)20-22-8-12-24(13-9-22)25-14-16-28(31)17-15-25/h8-21H,3-7H2,1-2H3/b26-20+,27-21+.
What are the key properties of (2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-1-one?
(2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-1-one has a molecular weight of 439.57 g/mol, XLogP of 7.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 127027866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).