2-[(3,5-dimethoxyphenyl)methylidene]-6-[(4-methylsulfonylphenyl)methylidene]cyclohexan-1-one

C23H24O5S — CID 78091549

IUPAC2-[(3,5-dimethoxyphenyl)methylidene]-6-[(4-methylsulfonylphenyl)methylidene]cyclohexan-1-one
SMILESCOc1cc(C=C2CCCC(=Cc3ccc(S(C)(=O)=O)cc3)C2=O)cc(OC)c1
InChIInChI=1S/C23H24O5S/c1-27-20-13-17(14-21(15-20)28-2)12-19-6-4-5-18(23(19)24)11-16-7-9-22(10-8-16)29(3,25)26/h7-15H,4-6H2,1-3H3
InChIKeyKCKFFUAUNCDZHZ-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.33
Rot. Bonds5

About 2-[(3,5-dimethoxyphenyl)methylidene]-6-[(4-methylsulfonylphenyl)methylidene]cyclohexan-1-one

2-[(3,5-dimethoxyphenyl)methylidene]-6-[(4-methylsulfonylphenyl)methylidene]cyclohexan-1-one (PubChem CID 78091549) has the molecular formula C23H24O5S and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methylidene]-6-[(4-methylsulfonylphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methylidene]-6-[(4-methylsulfonylphenyl)methylidene]cyclohexan-1-one
PubChem CID78091549
Molecular FormulaC23H24O5S
Molecular Weight412.51 g/mol
Exact Mass412.13
IUPAC Name2-[(3,5-dimethoxyphenyl)methylidene]-6-[(4-methylsulfonylphenyl)methylidene]cyclohexan-1-one
SMILESCOc1cc(C=C2CCCC(=Cc3ccc(S(C)(=O)=O)cc3)C2=O)cc(OC)c1
InChIInChI=1S/C23H24O5S/c1-27-20-13-17(14-21(15-20)28-2)12-19-6-4-5-18(23(19)24)11-16-7-9-22(10-8-16)29(3,25)26/h7-15H,4-6H2,1-3H3
InChIKeyKCKFFUAUNCDZHZ-UHFFFAOYSA-N
XLogP4.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[(3,5-dimethoxyphenyl)methylidene]-6-[(4-methylsulfonylphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methylidene]-6-[(4-methylsulfonylphenyl)methylidene]cyclohexan-1-one (CID 78091549) is 2-[(3,5-dimethoxyphenyl)methylidene]-6-[(4-methylsulfonylphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methylidene]-6-[(4-methylsulfonylphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methylidene]-6-[(4-methylsulfonylphenyl)methylidene]cyclohexan-1-one is COc1cc(C=C2CCCC(=Cc3ccc(S(C)(=O)=O)cc3)C2=O)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methylidene]-6-[(4-methylsulfonylphenyl)methylidene]cyclohexan-1-one?
The InChIKey is KCKFFUAUNCDZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O5S/c1-27-20-13-17(14-21(15-20)28-2)12-19-6-4-5-18(23(19)24)11-16-7-9-22(10-8-16)29(3,25)26/h7-15H,4-6H2,1-3H3.
What are the key properties of 2-[(3,5-dimethoxyphenyl)methylidene]-6-[(4-methylsulfonylphenyl)methylidene]cyclohexan-1-one?
2-[(3,5-dimethoxyphenyl)methylidene]-6-[(4-methylsulfonylphenyl)methylidene]cyclohexan-1-one has a molecular weight of 412.51 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methylidene]-6-[(4-methylsulfonylphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 78091549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).