(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)furan-2-one

C26H22FNO4S — CID 71740936

IUPAC(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCN(C)c1ccc(/C=C2\OC(=O)C(c3ccc(F)cc3)=C2c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H22FNO4S/c1-28(2)21-12-4-17(5-13-21)16-23-24(18-8-14-22(15-9-18)33(3,30)31)25(26(29)32-23)19-6-10-20(27)11-7-19/h4-16H,1-3H3/b23-16-
InChIKeyVNLDRDIZNSNRFE-KQWNVCNZSA-N
MW463.53 g/mol
LogP4.80
Rot. Bonds5

About (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)furan-2-one

(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 71740936) has the molecular formula C26H22FNO4S and a molecular weight of 463.53 g/mol. Its IUPAC name is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID71740936
Molecular FormulaC26H22FNO4S
Molecular Weight463.53 g/mol
Exact Mass463.13
IUPAC Name(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCN(C)c1ccc(/C=C2\OC(=O)C(c3ccc(F)cc3)=C2c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H22FNO4S/c1-28(2)21-12-4-17(5-13-21)16-23-24(18-8-14-22(15-9-18)33(3,30)31)25(26(29)32-23)19-6-10-20(27)11-7-19/h4-16H,1-3H3/b23-16-
InChIKeyVNLDRDIZNSNRFE-KQWNVCNZSA-N
XLogP4.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)furan-2-one (CID 71740936) is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)furan-2-one is CN(C)c1ccc(/C=C2\OC(=O)C(c3ccc(F)cc3)=C2c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is VNLDRDIZNSNRFE-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H22FNO4S/c1-28(2)21-12-4-17(5-13-21)16-23-24(18-8-14-22(15-9-18)33(3,30)31)25(26(29)32-23)19-6-10-20(27)11-7-19/h4-16H,1-3H3/b23-16-.
What are the key properties of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)furan-2-one?
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 463.53 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 71740936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).