(2E,6E)-2-[(4-azidophenyl)methylidene]-4-(dimethylamino)-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid

C45H43N7O4 — CID 91279643

IUPAC(2E,6E)-2-[(4-azidophenyl)methylidene]-4-(dimethylamino)-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid
SMILESCc1ccc(/C=C2\CC(C(=O)O)C/C(=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1.Cc1ccc(/C=C2\CC(N(C)C)C/C(=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1
InChIInChI=1S/C23H24N4O.C22H19N3O3/c1-16-4-6-17(7-5-16)12-19-14-22(27(2)3)15-20(23(19)28)13-18-8-10-21(11-9-18)25-26-24;1-14-2-4-15(5-3-14)10-17-12-19(22(27)28)13-18(21(17)26)11-16-6-8-20(9-7-16)24-25-23/h4-13,22H,14-15H2,1-3H3;2-11,19H,12-13H2,1H3,(H,27,28)/b19-12+,20-13+;17-10+,18-11+
InChIKeyAMFOCLWJRLWFTE-DQPIPYSXSA-N
MW745.88 g/mol
LogP11.16
Rot. Bonds8

About (2E,6E)-2-[(4-azidophenyl)methylidene]-4-(dimethylamino)-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid

(2E,6E)-2-[(4-azidophenyl)methylidene]-4-(dimethylamino)-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid (PubChem CID 91279643) has the molecular formula C45H43N7O4 and a molecular weight of 745.88 g/mol. Its IUPAC name is (2E,6E)-2-[(4-azidophenyl)methylidene]-4-(dimethylamino)-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(2E,6E)-2-[(4-azidophenyl)methylidene]-4-(dimethylamino)-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid
PubChem CID91279643
Molecular FormulaC45H43N7O4
Molecular Weight745.88 g/mol
Exact Mass745.34
IUPAC Name(2E,6E)-2-[(4-azidophenyl)methylidene]-4-(dimethylamino)-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid
SMILESCc1ccc(/C=C2\CC(C(=O)O)C/C(=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1.Cc1ccc(/C=C2\CC(N(C)C)C/C(=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1
InChIInChI=1S/C23H24N4O.C22H19N3O3/c1-16-4-6-17(7-5-16)12-19-14-22(27(2)3)15-20(23(19)28)13-18-8-10-21(11-9-18)25-26-24;1-14-2-4-15(5-3-14)10-17-12-19(22(27)28)13-18(21(17)26)11-16-6-8-20(9-7-16)24-25-23/h4-13,22H,14-15H2,1-3H3;2-11,19H,12-13H2,1H3,(H,27,28)/b19-12+,20-13+;17-10+,18-11+
InChIKeyAMFOCLWJRLWFTE-DQPIPYSXSA-N
XLogP11.16
TPSA172.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.88
LogP ≤ 511.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2-[(4-azidophenyl)methylidene]-4-(dimethylamino)-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid?
The IUPAC name of (2E,6E)-2-[(4-azidophenyl)methylidene]-4-(dimethylamino)-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid (CID 91279643) is (2E,6E)-2-[(4-azidophenyl)methylidene]-4-(dimethylamino)-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for (2E,6E)-2-[(4-azidophenyl)methylidene]-4-(dimethylamino)-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for (2E,6E)-2-[(4-azidophenyl)methylidene]-4-(dimethylamino)-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid is Cc1ccc(/C=C2\CC(C(=O)O)C/C(=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1.Cc1ccc(/C=C2\CC(N(C)C)C/C(=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1.
What is the InChIKey of (2E,6E)-2-[(4-azidophenyl)methylidene]-4-(dimethylamino)-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid?
The InChIKey is AMFOCLWJRLWFTE-DQPIPYSXSA-N. The full InChI is InChI=1S/C23H24N4O.C22H19N3O3/c1-16-4-6-17(7-5-16)12-19-14-22(27(2)3)15-20(23(19)28)13-18-8-10-21(11-9-18)25-26-24;1-14-2-4-15(5-3-14)10-17-12-19(22(27)28)13-18(21(17)26)11-16-6-8-20(9-7-16)24-25-23/h4-13,22H,14-15H2,1-3H3;2-11,19H,12-13H2,1H3,(H,27,28)/b19-12+,20-13+;17-10+,18-11+.
What are the key properties of (2E,6E)-2-[(4-azidophenyl)methylidene]-4-(dimethylamino)-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid?
(2E,6E)-2-[(4-azidophenyl)methylidene]-4-(dimethylamino)-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid has a molecular weight of 745.88 g/mol, XLogP of 11.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-[(4-azidophenyl)methylidene]-4-(dimethylamino)-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 91279643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).