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

C24H17NO6S — CID 71740089

IUPAC(5Z)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]-3-phenylfuran-2-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)O/C2=C\c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H17NO6S/c1-32(29,30)20-12-10-18(11-13-20)22-21(15-16-6-5-9-19(14-16)25(27)28)31-24(26)23(22)17-7-3-2-4-8-17/h2-15H,1H3/b21-15-
InChIKeyWDTRGTXODXHSDD-QNGOZBTKSA-N
MW447.47 g/mol
LogP4.51
Rot. Bonds5

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

(5Z)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]-3-phenylfuran-2-one (PubChem CID 71740089) has the molecular formula C24H17NO6S and a molecular weight of 447.47 g/mol. Its IUPAC name is (5Z)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]-3-phenylfuran-2-one.

Molecular Properties

Compound Name(5Z)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]-3-phenylfuran-2-one
PubChem CID71740089
Molecular FormulaC24H17NO6S
Molecular Weight447.47 g/mol
Exact Mass447.08
IUPAC Name(5Z)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]-3-phenylfuran-2-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)O/C2=C\c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H17NO6S/c1-32(29,30)20-12-10-18(11-13-20)22-21(15-16-6-5-9-19(14-16)25(27)28)31-24(26)23(22)17-7-3-2-4-8-17/h2-15H,1H3/b21-15-
InChIKeyWDTRGTXODXHSDD-QNGOZBTKSA-N
XLogP4.51
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-(Propylsulfonyl)benzyl (4-nitrophenyl)acetate
CID 1300606
6-(4-Amino-phenyl)-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyran-2-one
CID 11384526
3-(4-Methanesulfonyl-phenyl)-6-(4-nitro-phenyl)-4-phenyl-pyran-2-one
CID 11190068
(5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]furan-2-one
CID 71740350
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one
CID 71740220
(5Z)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]furan-2-one
CID 71740701
2,2-dimethyl-5-{4-(methylsulfonyl)phenyl}-4-(3-nitrophenyl)-3(2H)-furanone
CID 18385616
2,2-dimethyl-4-(4-nitrophenyl)-5-{3-fluoro-4-(methylsulfonyl)-phenyl}-3(2H)-furanone
CID 18385805
ethyl (2R,3S)-2-(benzenesulfonyl)-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-carboxylate
CID 134921040
[(1S)-1-(4-fluorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 7273504
[(1R)-1-(4-fluorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 7273505
[(1S)-1-(3-nitrophenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 8951867

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]-3-phenylfuran-2-one?
The IUPAC name of (5Z)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]-3-phenylfuran-2-one (CID 71740089) is (5Z)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]-3-phenylfuran-2-one.
What is the SMILES notation for (5Z)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]-3-phenylfuran-2-one?
The canonical SMILES for (5Z)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]-3-phenylfuran-2-one is CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)O/C2=C\c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (5Z)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]-3-phenylfuran-2-one?
The InChIKey is WDTRGTXODXHSDD-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H17NO6S/c1-32(29,30)20-12-10-18(11-13-20)22-21(15-16-6-5-9-19(14-16)25(27)28)31-24(26)23(22)17-7-3-2-4-8-17/h2-15H,1H3/b21-15-.
What are the key properties of (5Z)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]-3-phenylfuran-2-one?
(5Z)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]-3-phenylfuran-2-one has a molecular weight of 447.47 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]-3-phenylfuran-2-one is sourced from PubChem (CID 71740089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).