(2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one

C21H18Br2O — CID 6303931

IUPAC(2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCC1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C/c2ccc(Br)cc2)C1
InChIInChI=1S/C21H18Br2O/c1-14-10-17(12-15-2-6-19(22)7-3-15)21(24)18(11-14)13-16-4-8-20(23)9-5-16/h2-9,12-14H,10-11H2,1H3/b17-12+,18-13+
InChIKeyIWFWUQFBITYQRW-PWDIZTEBSA-N
MW446.18 g/mol
LogP6.68
Rot. Bonds2

About (2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one

(2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one (PubChem CID 6303931) has the molecular formula C21H18Br2O and a molecular weight of 446.18 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one
PubChem CID6303931
Molecular FormulaC21H18Br2O
Molecular Weight446.18 g/mol
Exact Mass443.97
IUPAC Name(2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCC1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C/c2ccc(Br)cc2)C1
InChIInChI=1S/C21H18Br2O/c1-14-10-17(12-15-2-6-19(22)7-3-15)21(24)18(11-14)13-16-4-8-20(23)9-5-16/h2-9,12-14H,10-11H2,1H3/b17-12+,18-13+
InChIKeyIWFWUQFBITYQRW-PWDIZTEBSA-N
XLogP6.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.18
LogP ≤ 56.68
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

2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one
CID 3564829
(2Z,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-tert-butylcyclohexan-1-one
CID 6380226
(2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one
CID 17370191
(2Z,6E)-4-methyl-2,6-bis[[4-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
CID 2331629
1-bromo-4-[(3-methylcyclobutylidene)methyl]benzene
CID 130375540
(2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 7064602
(2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one
CID 2304864
(2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one
CID 6379368
methyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate
CID 2444541
4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one
CID 73243791
2,6-bis[(2-bromophenyl)methylidene]-4-methylcyclohexan-1-one
CID 3512133
(2Z,6E)-2,6-bis[(5-bromofuran-2-yl)methylidene]-4-methylcyclohexan-1-one
CID 6369758

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one (CID 6303931) is (2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one is CC1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C/c2ccc(Br)cc2)C1.
What is the InChIKey of (2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one?
The InChIKey is IWFWUQFBITYQRW-PWDIZTEBSA-N. The full InChI is InChI=1S/C21H18Br2O/c1-14-10-17(12-15-2-6-19(22)7-3-15)21(24)18(11-14)13-16-4-8-20(23)9-5-16/h2-9,12-14H,10-11H2,1H3/b17-12+,18-13+.
What are the key properties of (2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one?
(2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one has a molecular weight of 446.18 g/mol, XLogP of 6.68, 2 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[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one is sourced from PubChem (CID 6303931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).