N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-nitrobenzoyl)amino]benzamide

C22H18N4O6 — CID 135957408

IUPACN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-nitrobenzoyl)amino]benzamide
SMILESCOc1ccc(O)c(/C=N/NC(=O)c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c1
InChIInChI=1S/C22H18N4O6/c1-32-19-8-9-20(27)16(12-19)13-23-25-22(29)14-4-2-6-17(10-14)24-21(28)15-5-3-7-18(11-15)26(30)31/h2-13,27H,1H3,(H,24,28)(H,25,29)/b23-13+
InChIKeyCWXUGQJUZQOQKC-YDZHTSKRSA-N
MW434.41 g/mol
LogP3.33
Rot. Bonds7

About N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-nitrobenzoyl)amino]benzamide

N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-nitrobenzoyl)amino]benzamide (PubChem CID 135957408) has the molecular formula C22H18N4O6 and a molecular weight of 434.41 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-nitrobenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-nitrobenzoyl)amino]benzamide
PubChem CID135957408
Molecular FormulaC22H18N4O6
Molecular Weight434.41 g/mol
Exact Mass434.12
IUPAC NameN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-nitrobenzoyl)amino]benzamide
SMILESCOc1ccc(O)c(/C=N/NC(=O)c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c1
InChIInChI=1S/C22H18N4O6/c1-32-19-8-9-20(27)16(12-19)13-23-25-22(29)14-4-2-6-17(10-14)24-21(28)15-5-3-7-18(11-15)26(30)31/h2-13,27H,1H3,(H,24,28)(H,25,29)/b23-13+
InChIKeyCWXUGQJUZQOQKC-YDZHTSKRSA-N
XLogP3.33
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 135716312
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3949968
N-[4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 46496113
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 5373886
N-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 46496222
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
3-(heptanoylamino)-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135414090
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3983517
[4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126226187
[4-bromo-2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126228500
3-[(3-nitrobenzoyl)amino]-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 171136003
3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 171135919

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-nitrobenzoyl)amino]benzamide?
The IUPAC name of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-nitrobenzoyl)amino]benzamide (CID 135957408) is N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-nitrobenzoyl)amino]benzamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-nitrobenzoyl)amino]benzamide?
The canonical SMILES for N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-nitrobenzoyl)amino]benzamide is COc1ccc(O)c(/C=N/NC(=O)c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c1.
What is the InChIKey of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-nitrobenzoyl)amino]benzamide?
The InChIKey is CWXUGQJUZQOQKC-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H18N4O6/c1-32-19-8-9-20(27)16(12-19)13-23-25-22(29)14-4-2-6-17(10-14)24-21(28)15-5-3-7-18(11-15)26(30)31/h2-13,27H,1H3,(H,24,28)(H,25,29)/b23-13+.
What are the key properties of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-nitrobenzoyl)amino]benzamide?
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-nitrobenzoyl)amino]benzamide has a molecular weight of 434.41 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-nitrobenzoyl)amino]benzamide is sourced from PubChem (CID 135957408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).