(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(4-methylsulfonylphenyl)methylidene]cyclopentan-1-one

C22H22O5S — CID 154183912

IUPAC(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(4-methylsulfonylphenyl)methylidene]cyclopentan-1-one
SMILESCOc1cc(C=C2CC/C(=C\c3ccc(S(C)(=O)=O)cc3)C2=O)cc(OC)c1
InChIInChI=1S/C22H22O5S/c1-26-19-12-16(13-20(14-19)27-2)11-18-7-6-17(22(18)23)10-15-4-8-21(9-5-15)28(3,24)25/h4-5,8-14H,6-7H2,1-3H3/b17-10+,18-11?
InChIKeyKZQHKIYULSFIAT-DBHUVCNSSA-N
MW398.48 g/mol
LogP3.94
Rot. Bonds5

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

(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(4-methylsulfonylphenyl)methylidene]cyclopentan-1-one (PubChem CID 154183912) has the molecular formula C22H22O5S and a molecular weight of 398.48 g/mol. Its IUPAC name is (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(4-methylsulfonylphenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(4-methylsulfonylphenyl)methylidene]cyclopentan-1-one
PubChem CID154183912
Molecular FormulaC22H22O5S
Molecular Weight398.48 g/mol
Exact Mass398.12
IUPAC Name(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(4-methylsulfonylphenyl)methylidene]cyclopentan-1-one
SMILESCOc1cc(C=C2CC/C(=C\c3ccc(S(C)(=O)=O)cc3)C2=O)cc(OC)c1
InChIInChI=1S/C22H22O5S/c1-26-19-12-16(13-20(14-19)27-2)11-18-7-6-17(22(18)23)10-15-4-8-21(9-5-15)28(3,24)25/h4-5,8-14H,6-7H2,1-3H3/b17-10+,18-11?
InChIKeyKZQHKIYULSFIAT-DBHUVCNSSA-N
XLogP3.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.94
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 (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(4-methylsulfonylphenyl)methylidene]cyclopentan-1-one?
The IUPAC name of (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(4-methylsulfonylphenyl)methylidene]cyclopentan-1-one (CID 154183912) is (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(4-methylsulfonylphenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(4-methylsulfonylphenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(4-methylsulfonylphenyl)methylidene]cyclopentan-1-one is COc1cc(C=C2CC/C(=C\c3ccc(S(C)(=O)=O)cc3)C2=O)cc(OC)c1.
What is the InChIKey of (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(4-methylsulfonylphenyl)methylidene]cyclopentan-1-one?
The InChIKey is KZQHKIYULSFIAT-DBHUVCNSSA-N. The full InChI is InChI=1S/C22H22O5S/c1-26-19-12-16(13-20(14-19)27-2)11-18-7-6-17(22(18)23)10-15-4-8-21(9-5-15)28(3,24)25/h4-5,8-14H,6-7H2,1-3H3/b17-10+,18-11?.
What are the key properties of (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(4-methylsulfonylphenyl)methylidene]cyclopentan-1-one?
(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(4-methylsulfonylphenyl)methylidene]cyclopentan-1-one has a molecular weight of 398.48 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(4-methylsulfonylphenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 154183912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).