(2E,3R,6E)-2,6-bis[(4-fluorophenyl)methylidene]-3-methylcyclohexan-1-one

C21H18F2O — CID 98392647

IUPAC(2E,3R,6E)-2,6-bis[(4-fluorophenyl)methylidene]-3-methylcyclohexan-1-one
SMILESC[C@@H]1CC/C(=C\c2ccc(F)cc2)C(=O)/C1=C/c1ccc(F)cc1
InChIInChI=1S/C21H18F2O/c1-14-2-7-17(12-15-3-8-18(22)9-4-15)21(24)20(14)13-16-5-10-19(23)11-6-16/h3-6,8-14H,2,7H2,1H3/b17-12+,20-13+/t14-/m1/s1
InChIKeyUEYYHMGQSHKMPJ-BJFMJZMRSA-N
MW324.37 g/mol
LogP5.43
Rot. Bonds2

About (2E,3R,6E)-2,6-bis[(4-fluorophenyl)methylidene]-3-methylcyclohexan-1-one

(2E,3R,6E)-2,6-bis[(4-fluorophenyl)methylidene]-3-methylcyclohexan-1-one (PubChem CID 98392647) has the molecular formula C21H18F2O and a molecular weight of 324.37 g/mol. Its IUPAC name is (2E,3R,6E)-2,6-bis[(4-fluorophenyl)methylidene]-3-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,3R,6E)-2,6-bis[(4-fluorophenyl)methylidene]-3-methylcyclohexan-1-one
PubChem CID98392647
Molecular FormulaC21H18F2O
Molecular Weight324.37 g/mol
Exact Mass324.13
IUPAC Name(2E,3R,6E)-2,6-bis[(4-fluorophenyl)methylidene]-3-methylcyclohexan-1-one
SMILESC[C@@H]1CC/C(=C\c2ccc(F)cc2)C(=O)/C1=C/c1ccc(F)cc1
InChIInChI=1S/C21H18F2O/c1-14-2-7-17(12-15-3-8-18(22)9-4-15)21(24)20(14)13-16-5-10-19(23)11-6-16/h3-6,8-14H,2,7H2,1H3/b17-12+,20-13+/t14-/m1/s1
InChIKeyUEYYHMGQSHKMPJ-BJFMJZMRSA-N
XLogP5.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.37
LogP ≤ 55.43
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

(2E,3R,6E)-2,6-bis[(4-chlorophenyl)methylidene]-3-methylcyclohexan-1-one
CID 98563066
4-[(E)-[(3E,4S)-3-[[4-(dimethylsulfamoyl)phenyl]methylidene]-4-methyl-2-oxocyclohexylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 125114085
(2Z,3R,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one
CID 92858095
(2E,6Z)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one
CID 6475010
(2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one
CID 6523576
(2Z,3R,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one
CID 6552301
(2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one
CID 6308455
(3E)-3-[(4-fluorophenyl)methylidene]-6-methyloxan-2-one
CID 132533075
2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one
CID 3564829
(2E,3R,6Z)-3-methyl-2,6-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
CID 92858091
2-cyclopentyl-5-[(4-fluorophenyl)methylidene]cyclopentan-1-one
CID 3636749
(2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one
CID 92523827

Frequently Asked Questions

What is the IUPAC name of (2E,3R,6E)-2,6-bis[(4-fluorophenyl)methylidene]-3-methylcyclohexan-1-one?
The IUPAC name of (2E,3R,6E)-2,6-bis[(4-fluorophenyl)methylidene]-3-methylcyclohexan-1-one (CID 98392647) is (2E,3R,6E)-2,6-bis[(4-fluorophenyl)methylidene]-3-methylcyclohexan-1-one.
What is the SMILES notation for (2E,3R,6E)-2,6-bis[(4-fluorophenyl)methylidene]-3-methylcyclohexan-1-one?
The canonical SMILES for (2E,3R,6E)-2,6-bis[(4-fluorophenyl)methylidene]-3-methylcyclohexan-1-one is C[C@@H]1CC/C(=C\c2ccc(F)cc2)C(=O)/C1=C/c1ccc(F)cc1.
What is the InChIKey of (2E,3R,6E)-2,6-bis[(4-fluorophenyl)methylidene]-3-methylcyclohexan-1-one?
The InChIKey is UEYYHMGQSHKMPJ-BJFMJZMRSA-N. The full InChI is InChI=1S/C21H18F2O/c1-14-2-7-17(12-15-3-8-18(22)9-4-15)21(24)20(14)13-16-5-10-19(23)11-6-16/h3-6,8-14H,2,7H2,1H3/b17-12+,20-13+/t14-/m1/s1.
What are the key properties of (2E,3R,6E)-2,6-bis[(4-fluorophenyl)methylidene]-3-methylcyclohexan-1-one?
(2E,3R,6E)-2,6-bis[(4-fluorophenyl)methylidene]-3-methylcyclohexan-1-one has a molecular weight of 324.37 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3R,6E)-2,6-bis[(4-fluorophenyl)methylidene]-3-methylcyclohexan-1-one is sourced from PubChem (CID 98392647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).