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

C26H22ClNO4S — CID 71740589

IUPAC(5Z)-3-(2-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCN(C)c1ccc(/C=C2\OC(=O)C(c3ccccc3Cl)=C2c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H22ClNO4S/c1-28(2)19-12-8-17(9-13-19)16-23-24(18-10-14-20(15-11-18)33(3,30)31)25(26(29)32-23)21-6-4-5-7-22(21)27/h4-16H,1-3H3/b23-16-
InChIKeyQAOPRKVXZFTTTA-KQWNVCNZSA-N
MW479.99 g/mol
LogP5.32
Rot. Bonds5

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

(5Z)-3-(2-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 71740589) has the molecular formula C26H22ClNO4S and a molecular weight of 479.99 g/mol. Its IUPAC name is (5Z)-3-(2-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name(5Z)-3-(2-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID71740589
Molecular FormulaC26H22ClNO4S
Molecular Weight479.99 g/mol
Exact Mass479.10
IUPAC Name(5Z)-3-(2-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCN(C)c1ccc(/C=C2\OC(=O)C(c3ccccc3Cl)=C2c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H22ClNO4S/c1-28(2)19-12-8-17(9-13-19)16-23-24(18-10-14-20(15-11-18)33(3,30)31)25(26(29)32-23)21-6-4-5-7-22(21)27/h4-16H,1-3H3/b23-16-
InChIKeyQAOPRKVXZFTTTA-KQWNVCNZSA-N
XLogP5.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 55.32
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)-3-(2-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of (5Z)-3-(2-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)furan-2-one (CID 71740589) is (5Z)-3-(2-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for (5Z)-3-(2-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for (5Z)-3-(2-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)furan-2-one is CN(C)c1ccc(/C=C2\OC(=O)C(c3ccccc3Cl)=C2c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of (5Z)-3-(2-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is QAOPRKVXZFTTTA-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H22ClNO4S/c1-28(2)19-12-8-17(9-13-19)16-23-24(18-10-14-20(15-11-18)33(3,30)31)25(26(29)32-23)21-6-4-5-7-22(21)27/h4-16H,1-3H3/b23-16-.
What are the key properties of (5Z)-3-(2-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)furan-2-one?
(5Z)-3-(2-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 479.99 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 71740589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).