2,6-bis[3-(4-azidophenyl)prop-2-enylidene]-4-methylcyclohexan-1-one

C25H22N6O — CID 3015748

IUPAC2,6-bis[3-(4-azidophenyl)prop-2-enylidene]-4-methylcyclohexan-1-one
SMILESCC1CC(=CC=Cc2ccc(N=[N+]=[N-])cc2)C(=O)C(=CC=Cc2ccc(N=[N+]=[N-])cc2)C1
InChIInChI=1S/C25H22N6O/c1-18-16-21(6-2-4-19-8-12-23(13-9-19)28-30-26)25(32)22(17-18)7-3-5-20-10-14-24(15-11-20)29-31-27/h2-15,18H,16-17H2,1H3
InChIKeyCQKOEPBDZWNFFC-UHFFFAOYSA-N
MW422.49 g/mol
LogP8.15
Rot. Bonds6

About 2,6-bis[3-(4-azidophenyl)prop-2-enylidene]-4-methylcyclohexan-1-one

2,6-bis[3-(4-azidophenyl)prop-2-enylidene]-4-methylcyclohexan-1-one (PubChem CID 3015748) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is 2,6-bis[3-(4-azidophenyl)prop-2-enylidene]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis[3-(4-azidophenyl)prop-2-enylidene]-4-methylcyclohexan-1-one
PubChem CID3015748
Molecular FormulaC25H22N6O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC Name2,6-bis[3-(4-azidophenyl)prop-2-enylidene]-4-methylcyclohexan-1-one
SMILESCC1CC(=CC=Cc2ccc(N=[N+]=[N-])cc2)C(=O)C(=CC=Cc2ccc(N=[N+]=[N-])cc2)C1
InChIInChI=1S/C25H22N6O/c1-18-16-21(6-2-4-19-8-12-23(13-9-19)28-30-26)25(32)22(17-18)7-3-5-20-10-14-24(15-11-20)29-31-27/h2-15,18H,16-17H2,1H3
InChIKeyCQKOEPBDZWNFFC-UHFFFAOYSA-N
XLogP8.15
TPSA114.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,6-bis[3-(4-azidophenyl)prop-2-enylidene]-4-methylcyclohexan-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

CID 1550696
CID 1550696
CID 79167
CID 79167
CID 89294
CID 89294
CID 5466536
CID 5466536
CID 6533666
CID 6533666
CID 5084053
CID 5084053
CID 4650653
CID 4650653
CID 44152667
CID 44152667
CID 6379368
CID 6379368
CID 2322517
CID 2322517
CID 6250239
CID 6250239
CID 5379302
CID 5379302

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3-(4-azidophenyl)prop-2-enylidene]-4-methylcyclohexan-1-one?
The IUPAC name of 2,6-bis[3-(4-azidophenyl)prop-2-enylidene]-4-methylcyclohexan-1-one (CID 3015748) is 2,6-bis[3-(4-azidophenyl)prop-2-enylidene]-4-methylcyclohexan-1-one.
What is the SMILES notation for 2,6-bis[3-(4-azidophenyl)prop-2-enylidene]-4-methylcyclohexan-1-one?
The canonical SMILES for 2,6-bis[3-(4-azidophenyl)prop-2-enylidene]-4-methylcyclohexan-1-one is CC1CC(=CC=Cc2ccc(N=[N+]=[N-])cc2)C(=O)C(=CC=Cc2ccc(N=[N+]=[N-])cc2)C1.
What is the InChIKey of 2,6-bis[3-(4-azidophenyl)prop-2-enylidene]-4-methylcyclohexan-1-one?
The InChIKey is CQKOEPBDZWNFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O/c1-18-16-21(6-2-4-19-8-12-23(13-9-19)28-30-26)25(32)22(17-18)7-3-5-20-10-14-24(15-11-20)29-31-27/h2-15,18H,16-17H2,1H3.
What are the key properties of 2,6-bis[3-(4-azidophenyl)prop-2-enylidene]-4-methylcyclohexan-1-one?
2,6-bis[3-(4-azidophenyl)prop-2-enylidene]-4-methylcyclohexan-1-one has a molecular weight of 422.49 g/mol, XLogP of 8.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[3-(4-azidophenyl)prop-2-enylidene]-4-methylcyclohexan-1-one is sourced from PubChem (CID 3015748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).