3-[[(5E)-7-(4-chlorophenyl)-5-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]-7-oxoheptanoyl]amino]-N-hydroxybenzeneamine oxide

C30H27ClN4O6 — CID 20835114

IUPAC3-[[(5E)-7-(4-chlorophenyl)-5-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]-7-oxoheptanoyl]amino]-N-hydroxybenzeneamine oxide
SMILESO=C(CCC/C(CC(=O)c1ccc(Cl)cc1)=N\NC(=O)c1cc2ccccc2cc1O)Nc1cccc([NH+]([O-])O)c1
InChIInChI=1S/C30H27ClN4O6/c31-22-13-11-19(12-14-22)27(36)18-24(8-4-10-29(38)32-23-7-3-9-25(17-23)35(40)41)33-34-30(39)26-15-20-5-1-2-6-21(20)16-28(26)37/h1-3,5-7,9,11-17,35,37,40H,4,8,10,18H2,(H,32,38)(H,34,39)/b33-24+
InChIKeyAGXJOJDCOGTUNE-IWBSIUBASA-N
MW575.02 g/mol
LogP4.77
Rot. Bonds11

About 3-[[(5E)-7-(4-chlorophenyl)-5-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]-7-oxoheptanoyl]amino]-N-hydroxybenzeneamine oxide

3-[[(5E)-7-(4-chlorophenyl)-5-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]-7-oxoheptanoyl]amino]-N-hydroxybenzeneamine oxide (PubChem CID 20835114) has the molecular formula C30H27ClN4O6 and a molecular weight of 575.02 g/mol. Its IUPAC name is 3-[[(5E)-7-(4-chlorophenyl)-5-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]-7-oxoheptanoyl]amino]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[[(5E)-7-(4-chlorophenyl)-5-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]-7-oxoheptanoyl]amino]-N-hydroxybenzeneamine oxide
PubChem CID20835114
Molecular FormulaC30H27ClN4O6
Molecular Weight575.02 g/mol
Exact Mass574.16
IUPAC Name3-[[(5E)-7-(4-chlorophenyl)-5-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]-7-oxoheptanoyl]amino]-N-hydroxybenzeneamine oxide
SMILESO=C(CCC/C(CC(=O)c1ccc(Cl)cc1)=N\NC(=O)c1cc2ccccc2cc1O)Nc1cccc([NH+]([O-])O)c1
InChIInChI=1S/C30H27ClN4O6/c31-22-13-11-19(12-14-22)27(36)18-24(8-4-10-29(38)32-23-7-3-9-25(17-23)35(40)41)33-34-30(39)26-15-20-5-1-2-6-21(20)16-28(26)37/h1-3,5-7,9,11-17,35,37,40H,4,8,10,18H2,(H,32,38)(H,34,39)/b33-24+
InChIKeyAGXJOJDCOGTUNE-IWBSIUBASA-N
XLogP4.77
TPSA155.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.02
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_acyl_naphthol(22)', '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

7-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-5-[(2-hydrazinyl-2-oxoacetyl)hydrazinylidene]-7-oxoheptanamide
CID 4577337
2-(dimethylamino)-5-[C-[4-(dimethylamino)-3-[hydroxy(oxido)azaniumyl]phenyl]-N-[(3-hydroxynaphthalene-2-carbonyl)amino]carbonimidoyl]-N-hydroxybenzeneamine oxide
CID 163163022
N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 3610690
(5Z)-7-(4-bromophenyl)-5-hydroxyimino-7-oxo-N-phenylheptanamide
CID 5388120
N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5404510
N,N'-bis(3-chlorophenyl)pentanediamide
CID 1011389
N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 8022864
N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 17385865
3-hydroxy-N-(1-naphthalen-2-ylethylideneamino)naphthalene-2-carboxamide
CID 4655754
N-(4-chlorophenyl)-4-naphthalen-2-yl-4-oxobutanamide
CID 9073279
4-(4-chlorophenyl)-N-(3-iodophenyl)-4-oxobutanamide
CID 26757687
N-(1,2-diphenylethylideneamino)-3-hydroxynaphthalene-2-carboxamide
CID 141213886

Frequently Asked Questions

What is the IUPAC name of 3-[[(5E)-7-(4-chlorophenyl)-5-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]-7-oxoheptanoyl]amino]-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-[[(5E)-7-(4-chlorophenyl)-5-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]-7-oxoheptanoyl]amino]-N-hydroxybenzeneamine oxide (CID 20835114) is 3-[[(5E)-7-(4-chlorophenyl)-5-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]-7-oxoheptanoyl]amino]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-[[(5E)-7-(4-chlorophenyl)-5-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]-7-oxoheptanoyl]amino]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-[[(5E)-7-(4-chlorophenyl)-5-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]-7-oxoheptanoyl]amino]-N-hydroxybenzeneamine oxide is O=C(CCC/C(CC(=O)c1ccc(Cl)cc1)=N\NC(=O)c1cc2ccccc2cc1O)Nc1cccc([NH+]([O-])O)c1.
What is the InChIKey of 3-[[(5E)-7-(4-chlorophenyl)-5-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]-7-oxoheptanoyl]amino]-N-hydroxybenzeneamine oxide?
The InChIKey is AGXJOJDCOGTUNE-IWBSIUBASA-N. The full InChI is InChI=1S/C30H27ClN4O6/c31-22-13-11-19(12-14-22)27(36)18-24(8-4-10-29(38)32-23-7-3-9-25(17-23)35(40)41)33-34-30(39)26-15-20-5-1-2-6-21(20)16-28(26)37/h1-3,5-7,9,11-17,35,37,40H,4,8,10,18H2,(H,32,38)(H,34,39)/b33-24+.
What are the key properties of 3-[[(5E)-7-(4-chlorophenyl)-5-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]-7-oxoheptanoyl]amino]-N-hydroxybenzeneamine oxide?
3-[[(5E)-7-(4-chlorophenyl)-5-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]-7-oxoheptanoyl]amino]-N-hydroxybenzeneamine oxide has a molecular weight of 575.02 g/mol, XLogP of 4.77, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5E)-7-(4-chlorophenyl)-5-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]-7-oxoheptanoyl]amino]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 20835114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).