(2E,6E)-4-tert-butyl-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one

C24H24F2O — CID 6283777

IUPAC(2E,6E)-4-tert-butyl-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one
SMILESCC(C)(C)C1C/C(=C\c2cccc(F)c2)C(=O)/C(=C/c2cccc(F)c2)C1
InChIInChI=1S/C24H24F2O/c1-24(2,3)20-14-18(10-16-6-4-8-21(25)12-16)23(27)19(15-20)11-17-7-5-9-22(26)13-17/h4-13,20H,14-15H2,1-3H3/b18-10+,19-11+
InChIKeyLSYCOGKXLCOZAB-XOBNHNQQSA-N
MW366.45 g/mol
LogP6.46
Rot. Bonds2

About (2E,6E)-4-tert-butyl-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one

(2E,6E)-4-tert-butyl-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one (PubChem CID 6283777) has the molecular formula C24H24F2O and a molecular weight of 366.45 g/mol. Its IUPAC name is (2E,6E)-4-tert-butyl-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-4-tert-butyl-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one
PubChem CID6283777
Molecular FormulaC24H24F2O
Molecular Weight366.45 g/mol
Exact Mass366.18
IUPAC Name(2E,6E)-4-tert-butyl-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one
SMILESCC(C)(C)C1C/C(=C\c2cccc(F)c2)C(=O)/C(=C/c2cccc(F)c2)C1
InChIInChI=1S/C24H24F2O/c1-24(2,3)20-14-18(10-16-6-4-8-21(25)12-16)23(27)19(15-20)11-17-7-5-9-22(26)13-17/h4-13,20H,14-15H2,1-3H3/b18-10+,19-11+
InChIKeyLSYCOGKXLCOZAB-XOBNHNQQSA-N
XLogP6.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.45
LogP ≤ 56.46
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

(3Z,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 8833143
(2Z,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-tert-butylcyclohexan-1-one
CID 6380226
2-tert-butyl-4-[(3-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 5219614
(2Z,6E)-4-methyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
CID 2329911
(2E,6E)-4-tert-butyl-2,6-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one
CID 46505888
3-[(3-fluorophenyl)methylidene]oxolane-2,5-dione
CID 123467894
(2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one
CID 5469550
(3E)-3-[(3-fluorophenyl)methylidene]-1-methylpyrrolidine-2,5-dione
CID 110458075
(7E)-7-[(3-fluorophenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one
CID 60602379
(2E)-2-[(3-fluorophenyl)methylidene]-5-imidazolidin-2-ylidenecyclopentan-1-one
CID 102535378
(6E)-6-[(3-fluorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 5469394
2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one
CID 3564829

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-4-tert-butyl-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-4-tert-butyl-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one (CID 6283777) is (2E,6E)-4-tert-butyl-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-4-tert-butyl-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-4-tert-butyl-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one is CC(C)(C)C1C/C(=C\c2cccc(F)c2)C(=O)/C(=C/c2cccc(F)c2)C1.
What is the InChIKey of (2E,6E)-4-tert-butyl-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one?
The InChIKey is LSYCOGKXLCOZAB-XOBNHNQQSA-N. The full InChI is InChI=1S/C24H24F2O/c1-24(2,3)20-14-18(10-16-6-4-8-21(25)12-16)23(27)19(15-20)11-17-7-5-9-22(26)13-17/h4-13,20H,14-15H2,1-3H3/b18-10+,19-11+.
What are the key properties of (2E,6E)-4-tert-butyl-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one?
(2E,6E)-4-tert-butyl-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one has a molecular weight of 366.45 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-4-tert-butyl-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 6283777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).