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

C24H16ClNO6S — CID 71740350

IUPAC(5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]furan-2-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccccc3Cl)C(=O)O/C2=C\c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H16ClNO6S/c1-33(30,31)18-11-9-16(10-12-18)22-21(14-15-5-4-6-17(13-15)26(28)29)32-24(27)23(22)19-7-2-3-8-20(19)25/h2-14H,1H3/b21-14-
InChIKeySVIHKQPNJWFGOY-STZFKDTASA-N
MW481.91 g/mol
LogP5.16
Rot. Bonds5

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

(5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]furan-2-one (PubChem CID 71740350) has the molecular formula C24H16ClNO6S and a molecular weight of 481.91 g/mol. Its IUPAC name is (5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]furan-2-one.

Molecular Properties

Compound Name(5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]furan-2-one
PubChem CID71740350
Molecular FormulaC24H16ClNO6S
Molecular Weight481.91 g/mol
Exact Mass481.04
IUPAC Name(5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]furan-2-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccccc3Cl)C(=O)O/C2=C\c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H16ClNO6S/c1-33(30,31)18-11-9-16(10-12-18)22-21(14-15-5-4-6-17(13-15)26(28)29)32-24(27)23(22)19-7-2-3-8-20(19)25/h2-14H,1H3/b21-14-
InChIKeySVIHKQPNJWFGOY-STZFKDTASA-N
XLogP5.16
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.91
LogP ≤ 55.16
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]furan-2-one?
The IUPAC name of (5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]furan-2-one (CID 71740350) is (5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]furan-2-one.
What is the SMILES notation for (5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]furan-2-one?
The canonical SMILES for (5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]furan-2-one is CS(=O)(=O)c1ccc(C2=C(c3ccccc3Cl)C(=O)O/C2=C\c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]furan-2-one?
The InChIKey is SVIHKQPNJWFGOY-STZFKDTASA-N. The full InChI is InChI=1S/C24H16ClNO6S/c1-33(30,31)18-11-9-16(10-12-18)22-21(14-15-5-4-6-17(13-15)26(28)29)32-24(27)23(22)19-7-2-3-8-20(19)25/h2-14H,1H3/b21-14-.
What are the key properties of (5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]furan-2-one?
(5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]furan-2-one has a molecular weight of 481.91 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3-nitrophenyl)methylidene]furan-2-one is sourced from PubChem (CID 71740350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).