(2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[(2-fluorophenyl)methylidene]cyclohexan-1-one

C22H21FO3 — CID 71508610

IUPAC(2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[(2-fluorophenyl)methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC/C(=C\c3ccccc3F)C2=O)cc(OC)c1
InChIInChI=1S/C22H21FO3/c1-25-19-11-15(12-20(14-19)26-2)10-17-7-5-8-18(22(17)24)13-16-6-3-4-9-21(16)23/h3-4,6,9-14H,5,7-8H2,1-2H3/b17-10+,18-13+
InChIKeyCLEKNGMKRNGHMK-YAUBYZHOSA-N
MW352.41 g/mol
LogP5.06
Rot. Bonds4

About (2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[(2-fluorophenyl)methylidene]cyclohexan-1-one

(2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[(2-fluorophenyl)methylidene]cyclohexan-1-one (PubChem CID 71508610) has the molecular formula C22H21FO3 and a molecular weight of 352.41 g/mol. Its IUPAC name is (2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[(2-fluorophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[(2-fluorophenyl)methylidene]cyclohexan-1-one
PubChem CID71508610
Molecular FormulaC22H21FO3
Molecular Weight352.41 g/mol
Exact Mass352.15
IUPAC Name(2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[(2-fluorophenyl)methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC/C(=C\c3ccccc3F)C2=O)cc(OC)c1
InChIInChI=1S/C22H21FO3/c1-25-19-11-15(12-20(14-19)26-2)10-17-7-5-8-18(22(17)24)13-16-6-3-4-9-21(16)23/h3-4,6,9-14H,5,7-8H2,1-2H3/b17-10+,18-13+
InChIKeyCLEKNGMKRNGHMK-YAUBYZHOSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.41
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[(2-fluorophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[(2-fluorophenyl)methylidene]cyclohexan-1-one (CID 71508610) is (2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[(2-fluorophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[(2-fluorophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[(2-fluorophenyl)methylidene]cyclohexan-1-one is COc1cc(/C=C2\CCC/C(=C\c3ccccc3F)C2=O)cc(OC)c1.
What is the InChIKey of (2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[(2-fluorophenyl)methylidene]cyclohexan-1-one?
The InChIKey is CLEKNGMKRNGHMK-YAUBYZHOSA-N. The full InChI is InChI=1S/C22H21FO3/c1-25-19-11-15(12-20(14-19)26-2)10-17-7-5-8-18(22(17)24)13-16-6-3-4-9-21(16)23/h3-4,6,9-14H,5,7-8H2,1-2H3/b17-10+,18-13+.
What are the key properties of (2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[(2-fluorophenyl)methylidene]cyclohexan-1-one?
(2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[(2-fluorophenyl)methylidene]cyclohexan-1-one has a molecular weight of 352.41 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[(2-fluorophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 71508610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).