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

C26H23NO4S — CID 71740220

IUPAC(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one
SMILESCN(C)c1ccc(/C=C2\OC(=O)C(c3ccccc3)=C2c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H23NO4S/c1-27(2)21-13-9-18(10-14-21)17-23-24(20-11-15-22(16-12-20)32(3,29)30)25(26(28)31-23)19-7-5-4-6-8-19/h4-17H,1-3H3/b23-17-
InChIKeyHCHJQULAKUGVCE-QJOMJCCJSA-N
MW445.54 g/mol
LogP4.66
Rot. Bonds5

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

(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one (PubChem CID 71740220) has the molecular formula C26H23NO4S and a molecular weight of 445.54 g/mol. Its IUPAC name is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one
PubChem CID71740220
Molecular FormulaC26H23NO4S
Molecular Weight445.54 g/mol
Exact Mass445.13
IUPAC Name(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one
SMILESCN(C)c1ccc(/C=C2\OC(=O)C(c3ccccc3)=C2c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H23NO4S/c1-27(2)21-13-9-18(10-14-21)17-23-24(20-11-15-22(16-12-20)32(3,29)30)25(26(28)31-23)19-7-5-4-6-8-19/h4-17H,1-3H3/b23-17-
InChIKeyHCHJQULAKUGVCE-QJOMJCCJSA-N
XLogP4.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.66
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]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one?
The IUPAC name of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one (CID 71740220) is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one.
What is the SMILES notation for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one?
The canonical SMILES for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one is CN(C)c1ccc(/C=C2\OC(=O)C(c3ccccc3)=C2c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one?
The InChIKey is HCHJQULAKUGVCE-QJOMJCCJSA-N. The full InChI is InChI=1S/C26H23NO4S/c1-27(2)21-13-9-18(10-14-21)17-23-24(20-11-15-22(16-12-20)32(3,29)30)25(26(28)31-23)19-7-5-4-6-8-19/h4-17H,1-3H3/b23-17-.
What are the key properties of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one?
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one has a molecular weight of 445.54 g/mol, XLogP of 4.66, 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]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one is sourced from PubChem (CID 71740220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).