3-[(2E)-2-[(E)-3-cyano-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate

C32H25N2O6S- — CID 22952531

About 3-[(2E)-2-[(E)-3-cyano-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate

3-[(2E)-2-[(E)-3-cyano-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 22952531) has the molecular formula C32H25N2O6S- and a molecular weight of 565.63 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-3-cyano-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(E)-3-cyano-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
• PubChem CID: 22952531
• Molecular Formula: C32H25N2O6S-
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.14
• IUPAC Name: 3-[(2E)-2-[(E)-3-cyano-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
• SMILES: COc1ccc(C(=O)/C(C#N)=C/C=C2/Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)[O-])c2ccccc12
• InChI: InChI=1S/C32H26N2O6S/c1-39-29-16-14-27(25-10-5-6-11-26(25)29)32(35)24(21-33)13-17-31-34(18-7-19-41(36,37)38)28-20-23(12-15-30(28)40-31)22-8-3-2-4-9-22/h2-6,8-17,20H,7,18-19H2,1H3,(H,36,37,38)/p-1/b24-13+,31-17+
• InChIKey: AZIYANNSNLKLHC-FCAPOERFSA-M
• XLogP: 5.82
• TPSA: 119.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(E)-3-cyano-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2E)-2-[(E)-3-cyano-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 22952531) is 3-[(2E)-2-[(E)-3-cyano-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2E)-2-[(E)-3-cyano-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2E)-2-[(E)-3-cyano-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is COc1ccc(C(=O)/C(C#N)=C/C=C2/Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)[O-])c2ccccc12.

What is the InChIKey of 3-[(2E)-2-[(E)-3-cyano-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The InChIKey is AZIYANNSNLKLHC-FCAPOERFSA-M. The full InChI is InChI=1S/C32H26N2O6S/c1-39-29-16-14-27(25-10-5-6-11-26(25)29)32(35)24(21-33)13-17-31-34(18-7-19-41(36,37)38)28-20-23(12-15-30(28)40-31)22-8-3-2-4-9-22/h2-6,8-17,20H,7,18-19H2,1H3,(H,36,37,38)/p-1/b24-13+,31-17+.

What are the key properties of 3-[(2E)-2-[(E)-3-cyano-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?

3-[(2E)-2-[(E)-3-cyano-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 565.63 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(E)-3-cyano-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 22952531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).