(2E)-2-hydroxyimino-1-(4-methylnaphthalen-1-yl)-2-phenylethanone;[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate

C45H36N2O6S — CID 172947463

IUPAC(2E)-2-hydroxyimino-1-(4-methylnaphthalen-1-yl)-2-phenylethanone;[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(C(=O)/C(=N/O)c2ccccc2)c2ccccc12.Cc1ccc(S(=O)(=O)O/N=C(/C(=O)c2ccc(C)c3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C26H21NO4S.C19H15NO2/c1-18-12-15-21(16-13-18)32(29,30)31-27-25(20-8-4-3-5-9-20)26(28)24-17-14-19(2)22-10-6-7-11-23(22)24;1-13-11-12-17(16-10-6-5-9-15(13)16)19(21)18(20-22)14-7-3-2-4-8-14/h3-17H,1-2H3;2-12,22H,1H3/b27-25+;20-18+
InChIKeyJNPBUXPIZBEVHU-CKXGDTRCSA-N
MW732.86 g/mol
LogP9.66
Rot. Bonds9

About (2E)-2-hydroxyimino-1-(4-methylnaphthalen-1-yl)-2-phenylethanone;[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate

(2E)-2-hydroxyimino-1-(4-methylnaphthalen-1-yl)-2-phenylethanone;[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate (PubChem CID 172947463) has the molecular formula C45H36N2O6S and a molecular weight of 732.86 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-1-(4-methylnaphthalen-1-yl)-2-phenylethanone;[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-1-(4-methylnaphthalen-1-yl)-2-phenylethanone;[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate
PubChem CID172947463
Molecular FormulaC45H36N2O6S
Molecular Weight732.86 g/mol
Exact Mass732.23
IUPAC Name(2E)-2-hydroxyimino-1-(4-methylnaphthalen-1-yl)-2-phenylethanone;[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(C(=O)/C(=N/O)c2ccccc2)c2ccccc12.Cc1ccc(S(=O)(=O)O/N=C(/C(=O)c2ccc(C)c3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C26H21NO4S.C19H15NO2/c1-18-12-15-21(16-13-18)32(29,30)31-27-25(20-8-4-3-5-9-20)26(28)24-17-14-19(2)22-10-6-7-11-23(22)24;1-13-11-12-17(16-10-6-5-9-15(13)16)19(21)18(20-22)14-7-3-2-4-8-14/h3-17H,1-2H3;2-12,22H,1H3/b27-25+;20-18+
InChIKeyJNPBUXPIZBEVHU-CKXGDTRCSA-N
XLogP9.66
TPSA122.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.86
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-hydroxyimino-1-(4-methylnaphthalen-1-yl)-2-phenylethanone;[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of (2E)-2-hydroxyimino-1-(4-methylnaphthalen-1-yl)-2-phenylethanone;[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate (CID 172947463) is (2E)-2-hydroxyimino-1-(4-methylnaphthalen-1-yl)-2-phenylethanone;[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for (2E)-2-hydroxyimino-1-(4-methylnaphthalen-1-yl)-2-phenylethanone;[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for (2E)-2-hydroxyimino-1-(4-methylnaphthalen-1-yl)-2-phenylethanone;[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate is Cc1ccc(C(=O)/C(=N/O)c2ccccc2)c2ccccc12.Cc1ccc(S(=O)(=O)O/N=C(/C(=O)c2ccc(C)c3ccccc23)c2ccccc2)cc1.
What is the InChIKey of (2E)-2-hydroxyimino-1-(4-methylnaphthalen-1-yl)-2-phenylethanone;[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is JNPBUXPIZBEVHU-CKXGDTRCSA-N. The full InChI is InChI=1S/C26H21NO4S.C19H15NO2/c1-18-12-15-21(16-13-18)32(29,30)31-27-25(20-8-4-3-5-9-20)26(28)24-17-14-19(2)22-10-6-7-11-23(22)24;1-13-11-12-17(16-10-6-5-9-15(13)16)19(21)18(20-22)14-7-3-2-4-8-14/h3-17H,1-2H3;2-12,22H,1H3/b27-25+;20-18+.
What are the key properties of (2E)-2-hydroxyimino-1-(4-methylnaphthalen-1-yl)-2-phenylethanone;[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate?
(2E)-2-hydroxyimino-1-(4-methylnaphthalen-1-yl)-2-phenylethanone;[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 732.86 g/mol, XLogP of 9.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-1-(4-methylnaphthalen-1-yl)-2-phenylethanone;[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 172947463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).