(2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(2-methoxy-3-methylphenyl)methylidene]-4-methylcyclohexan-1-one

C25H28O4 — CID 157263030

IUPAC(2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(2-methoxy-3-methylphenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCOc1cccc(/C=C2\CC(C)C/C(=C\c3cccc(C)c3OC)C2=O)c1OC
InChIInChI=1S/C25H28O4/c1-16-12-20(14-18-9-6-8-17(2)24(18)28-4)23(26)21(13-16)15-19-10-7-11-22(27-3)25(19)29-5/h6-11,14-16H,12-13H2,1-5H3/b20-14+,21-15+
InChIKeyIEIFEFOQLKTGPE-OZNQKUEASA-N
MW392.50 g/mol
LogP5.49
Rot. Bonds5

About (2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(2-methoxy-3-methylphenyl)methylidene]-4-methylcyclohexan-1-one

(2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(2-methoxy-3-methylphenyl)methylidene]-4-methylcyclohexan-1-one (PubChem CID 157263030) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is (2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(2-methoxy-3-methylphenyl)methylidene]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(2-methoxy-3-methylphenyl)methylidene]-4-methylcyclohexan-1-one
PubChem CID157263030
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name(2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(2-methoxy-3-methylphenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCOc1cccc(/C=C2\CC(C)C/C(=C\c3cccc(C)c3OC)C2=O)c1OC
InChIInChI=1S/C25H28O4/c1-16-12-20(14-18-9-6-8-17(2)24(18)28-4)23(26)21(13-16)15-19-10-7-11-22(27-3)25(19)29-5/h6-11,14-16H,12-13H2,1-5H3/b20-14+,21-15+
InChIKeyIEIFEFOQLKTGPE-OZNQKUEASA-N
XLogP5.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(2,3-dimethoxyphenyl)methylidene]-6-[(2-methoxy-3-methylphenyl)methylidene]-4-methylcyclohexan-1-one?
The IUPAC name of (2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(2-methoxy-3-methylphenyl)methylidene]-4-methylcyclohexan-1-one (CID 157263030) is (2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(2-methoxy-3-methylphenyl)methylidene]-4-methylcyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(2-methoxy-3-methylphenyl)methylidene]-4-methylcyclohexan-1-one?
The canonical SMILES for (2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(2-methoxy-3-methylphenyl)methylidene]-4-methylcyclohexan-1-one is COc1cccc(/C=C2\CC(C)C/C(=C\c3cccc(C)c3OC)C2=O)c1OC.
What is the InChIKey of (2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(2-methoxy-3-methylphenyl)methylidene]-4-methylcyclohexan-1-one?
The InChIKey is IEIFEFOQLKTGPE-OZNQKUEASA-N. The full InChI is InChI=1S/C25H28O4/c1-16-12-20(14-18-9-6-8-17(2)24(18)28-4)23(26)21(13-16)15-19-10-7-11-22(27-3)25(19)29-5/h6-11,14-16H,12-13H2,1-5H3/b20-14+,21-15+.
What are the key properties of (2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(2-methoxy-3-methylphenyl)methylidene]-4-methylcyclohexan-1-one?
(2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(2-methoxy-3-methylphenyl)methylidene]-4-methylcyclohexan-1-one has a molecular weight of 392.50 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(2-methoxy-3-methylphenyl)methylidene]-4-methylcyclohexan-1-one is sourced from PubChem (CID 157263030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).