[(E)-[2-[4-(2-hydroxypropoxy)naphthalen-1-yl]-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate

C28H25NO6S — CID 164755718

IUPAC[(E)-[2-[4-(2-hydroxypropoxy)naphthalen-1-yl]-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C(/C(=O)c2ccc(OCC(C)O)c3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C28H25NO6S/c1-19-12-14-22(15-13-19)36(32,33)35-29-27(21-8-4-3-5-9-21)28(31)25-16-17-26(34-18-20(2)30)24-11-7-6-10-23(24)25/h3-17,20,30H,18H2,1-2H3/b29-27+
InChIKeyZMOBDSSEXUXWKR-ORIPQNMZSA-N
MW503.58 g/mol
LogP4.90
Rot. Bonds9

About [(E)-[2-[4-(2-hydroxypropoxy)naphthalen-1-yl]-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate

[(E)-[2-[4-(2-hydroxypropoxy)naphthalen-1-yl]-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate (PubChem CID 164755718) has the molecular formula C28H25NO6S and a molecular weight of 503.58 g/mol. Its IUPAC name is [(E)-[2-[4-(2-hydroxypropoxy)naphthalen-1-yl]-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-[2-[4-(2-hydroxypropoxy)naphthalen-1-yl]-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate
PubChem CID164755718
Molecular FormulaC28H25NO6S
Molecular Weight503.58 g/mol
Exact Mass503.14
IUPAC Name[(E)-[2-[4-(2-hydroxypropoxy)naphthalen-1-yl]-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C(/C(=O)c2ccc(OCC(C)O)c3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C28H25NO6S/c1-19-12-14-22(15-13-19)36(32,33)35-29-27(21-8-4-3-5-9-21)28(31)25-16-17-26(34-18-20(2)30)24-11-7-6-10-23(24)25/h3-17,20,30H,18H2,1-2H3/b29-27+
InChIKeyZMOBDSSEXUXWKR-ORIPQNMZSA-N
XLogP4.90
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] methanesulfonate
CID 172989069
[(E)-[2-oxo-1-phenyl-2-[4-(pyrrol-1-ylmethoxy)naphthalen-1-yl]ethylidene]amino] trifluoromethanesulfonate
CID 164755680
1-[4-(2-hydroxypropoxy)naphthalen-1-yl]propan-1-one
CID 3031026
[(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate
CID 12553622
4-[(E)-C-[4-(cyclohexylmethoxy)naphthalene-1-carbonyl]-N-(trifluoromethylsulfonyloxy)carbonimidoyl]benzoic acid
CID 164755679
ethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate
CID 22648636
1-[4-(propan-2-ylsulfamoylamino)naphthalen-1-yl]oxypropan-2-ol
CID 175193230
[(E)-3-oxohexan-2-ylideneamino] benzenesulfonate
CID 88531734
2-[(Z)-C-methoxycarbonyl-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]sulfanylethyl benzoate
CID 130416241
[4-(2-oxo-3-phenylpropanehydrazonoyl)phenyl] 4-methylbenzenesulfonate
CID 20845226
(3-oxopentan-2-ylideneamino) benzenesulfonate
CID 173378620

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-[4-(2-hydroxypropoxy)naphthalen-1-yl]-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-[2-[4-(2-hydroxypropoxy)naphthalen-1-yl]-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate (CID 164755718) is [(E)-[2-[4-(2-hydroxypropoxy)naphthalen-1-yl]-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-[2-[4-(2-hydroxypropoxy)naphthalen-1-yl]-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-[2-[4-(2-hydroxypropoxy)naphthalen-1-yl]-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/N=C(/C(=O)c2ccc(OCC(C)O)c3ccccc23)c2ccccc2)cc1.
What is the InChIKey of [(E)-[2-[4-(2-hydroxypropoxy)naphthalen-1-yl]-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is ZMOBDSSEXUXWKR-ORIPQNMZSA-N. The full InChI is InChI=1S/C28H25NO6S/c1-19-12-14-22(15-13-19)36(32,33)35-29-27(21-8-4-3-5-9-21)28(31)25-16-17-26(34-18-20(2)30)24-11-7-6-10-23(24)25/h3-17,20,30H,18H2,1-2H3/b29-27+.
What are the key properties of [(E)-[2-[4-(2-hydroxypropoxy)naphthalen-1-yl]-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate?
[(E)-[2-[4-(2-hydroxypropoxy)naphthalen-1-yl]-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 503.58 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-[4-(2-hydroxypropoxy)naphthalen-1-yl]-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 164755718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).