(2E,6E)-2,6-bis[(2-chlorophenyl)methylidene]-4-phenylcyclohexan-1-one

C26H20Cl2O — CID 24938432

IUPAC(2E,6E)-2,6-bis[(2-chlorophenyl)methylidene]-4-phenylcyclohexan-1-one
SMILESO=C1/C(=C/c2ccccc2Cl)CC(c2ccccc2)C/C1=C\c1ccccc1Cl
InChIInChI=1S/C26H20Cl2O/c27-24-12-6-4-10-19(24)14-22-16-21(18-8-2-1-3-9-18)17-23(26(22)29)15-20-11-5-7-13-25(20)28/h1-15,21H,16-17H2/b22-14+,23-15+
InChIKeyMDMMHQVBGKVBJU-HOFJZWJUSA-N
MW419.35 g/mol
LogP7.61
Rot. Bonds3

About (2E,6E)-2,6-bis[(2-chlorophenyl)methylidene]-4-phenylcyclohexan-1-one

(2E,6E)-2,6-bis[(2-chlorophenyl)methylidene]-4-phenylcyclohexan-1-one (PubChem CID 24938432) has the molecular formula C26H20Cl2O and a molecular weight of 419.35 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(2-chlorophenyl)methylidene]-4-phenylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(2-chlorophenyl)methylidene]-4-phenylcyclohexan-1-one
PubChem CID24938432
Molecular FormulaC26H20Cl2O
Molecular Weight419.35 g/mol
Exact Mass418.09
IUPAC Name(2E,6E)-2,6-bis[(2-chlorophenyl)methylidene]-4-phenylcyclohexan-1-one
SMILESO=C1/C(=C/c2ccccc2Cl)CC(c2ccccc2)C/C1=C\c1ccccc1Cl
InChIInChI=1S/C26H20Cl2O/c27-24-12-6-4-10-19(24)14-22-16-21(18-8-2-1-3-9-18)17-23(26(22)29)15-20-11-5-7-13-25(20)28/h1-15,21H,16-17H2/b22-14+,23-15+
InChIKeyMDMMHQVBGKVBJU-HOFJZWJUSA-N
XLogP7.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.35
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2Z,5E)-2,5-bis[(2-chlorophenyl)methylidene]cyclopentan-1-one
CID 20834767
(2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one
CID 98105115
3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one
CID 1109367
(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2391418
2,6-bis[(2,3-dichlorophenyl)methylidene]-4-methylcyclohexan-1-one
CID 5003398
5-[[3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylidene]-2-oxo-5-phenylcyclohexylidene]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 126802759
(2E)-2-[(2-chlorophenyl)methylidene]cyclohexan-1-one
CID 5374995
2,4-bis[(2-chlorophenyl)methylidene]thiolan-3-one
CID 2799503
(2E)-2-[(2-chlorophenyl)methylidene]-3H-inden-1-one
CID 2305460
4-[(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-oxobutanoic acid
CID 177480128
(2E,6E)-2,6-bis(dimethylaminomethylidene)-4-phenylcyclohexan-1-one
CID 11196878
3-[(2-chlorophenyl)methylidene]piperidin-4-one
CID 175300543

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[(2-chlorophenyl)methylidene]-4-phenylcyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(2-chlorophenyl)methylidene]-4-phenylcyclohexan-1-one (CID 24938432) is (2E,6E)-2,6-bis[(2-chlorophenyl)methylidene]-4-phenylcyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(2-chlorophenyl)methylidene]-4-phenylcyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(2-chlorophenyl)methylidene]-4-phenylcyclohexan-1-one is O=C1/C(=C/c2ccccc2Cl)CC(c2ccccc2)C/C1=C\c1ccccc1Cl.
What is the InChIKey of (2E,6E)-2,6-bis[(2-chlorophenyl)methylidene]-4-phenylcyclohexan-1-one?
The InChIKey is MDMMHQVBGKVBJU-HOFJZWJUSA-N. The full InChI is InChI=1S/C26H20Cl2O/c27-24-12-6-4-10-19(24)14-22-16-21(18-8-2-1-3-9-18)17-23(26(22)29)15-20-11-5-7-13-25(20)28/h1-15,21H,16-17H2/b22-14+,23-15+.
What are the key properties of (2E,6E)-2,6-bis[(2-chlorophenyl)methylidene]-4-phenylcyclohexan-1-one?
(2E,6E)-2,6-bis[(2-chlorophenyl)methylidene]-4-phenylcyclohexan-1-one has a molecular weight of 419.35 g/mol, XLogP of 7.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[(2-chlorophenyl)methylidene]-4-phenylcyclohexan-1-one is sourced from PubChem (CID 24938432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).