N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide

C22H17N5O8 — CID 135715855

IUPACN-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C22H17N5O8/c1-35-16-8-6-13(7-9-16)21(29)24-18-5-3-2-4-17(18)22(30)25-23-12-14-10-15(26(31)32)11-19(20(14)28)27(33)34/h2-12,28H,1H3,(H,24,29)(H,25,30)/b23-12+
InChIKeyHCGWSTRVDQGMLK-FSJBWODESA-N
MW479.41 g/mol
LogP3.23
Rot. Bonds8

About N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide

N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide (PubChem CID 135715855) has the molecular formula C22H17N5O8 and a molecular weight of 479.41 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide
PubChem CID135715855
Molecular FormulaC22H17N5O8
Molecular Weight479.41 g/mol
Exact Mass479.11
IUPAC NameN-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C22H17N5O8/c1-35-16-8-6-13(7-9-16)21(29)24-18-5-3-2-4-17(18)22(30)25-23-12-14-10-15(26(31)32)11-19(20(14)28)27(33)34/h2-12,28H,1H3,(H,24,29)(H,25,30)/b23-12+
InChIKeyHCGWSTRVDQGMLK-FSJBWODESA-N
XLogP3.23
TPSA186.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[(Z)-(2,4-dinitrophenyl)methylideneamino]-2-[(4-nitrobenzoyl)amino]benzamide
CID 126004226
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide
CID 135479229
2-[(4-methoxybenzoyl)amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide
CID 4614561
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 137122813
2-[(4-methoxybenzoyl)amino]-N-(naphthalen-1-ylmethylideneamino)benzamide
CID 4997386
4-chloro-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]benzamide
CID 135579203
N-[2-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]-4-nitrobenzamide
CID 126001886
N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 135629475
N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide
CID 136914355
N-[(Z)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137083503
N-[2-[(2E)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
CID 135514407
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137168358

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide?
The IUPAC name of N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide (CID 135715855) is N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide is COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc1.
What is the InChIKey of N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide?
The InChIKey is HCGWSTRVDQGMLK-FSJBWODESA-N. The full InChI is InChI=1S/C22H17N5O8/c1-35-16-8-6-13(7-9-16)21(29)24-18-5-3-2-4-17(18)22(30)25-23-12-14-10-15(26(31)32)11-19(20(14)28)27(33)34/h2-12,28H,1H3,(H,24,29)(H,25,30)/b23-12+.
What are the key properties of N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide?
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide has a molecular weight of 479.41 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide is sourced from PubChem (CID 135715855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).