N-[(E)-[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide

C24H17N5O10 — CID 57391200

IUPACN-[(E)-[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H17N5O10/c1-37-21-9-15(8-19(29(35)36)23(21)38-13-14-2-4-17(5-3-14)27(31)32)12-25-26-24(30)22-11-16-10-18(28(33)34)6-7-20(16)39-22/h2-12H,13H2,1H3,(H,26,30)/b25-12+
InChIKeyMBCMUUGTIHPKTP-BRJLIKDPSA-N
MW535.43 g/mol
LogP4.51
Rot. Bonds10

About N-[(E)-[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide

N-[(E)-[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide (PubChem CID 57391200) has the molecular formula C24H17N5O10 and a molecular weight of 535.43 g/mol. Its IUPAC name is N-[(E)-[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
PubChem CID57391200
Molecular FormulaC24H17N5O10
Molecular Weight535.43 g/mol
Exact Mass535.10
IUPAC NameN-[(E)-[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H17N5O10/c1-37-21-9-15(8-19(29(35)36)23(21)38-13-14-2-4-17(5-3-14)27(31)32)12-25-26-24(30)22-11-16-10-18(28(33)34)6-7-20(16)39-22/h2-12H,13H2,1H3,(H,26,30)/b25-12+
InChIKeyMBCMUUGTIHPKTP-BRJLIKDPSA-N
XLogP4.51
TPSA202.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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'-{3-nitrobenzylidene}-5-[(2-methoxy-4-propylphenoxy)methyl]-2-furohydrazide
CID 6874283
N'-[(E)-{3-methoxy-4-[(4-nitrobenzyl)oxy]phenyl}methylidene]-5-nitro-1-benzofuran-2-carbohydrazide
CID 9622635
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-7,7-dimethylfuro[2,3-f]chromene-2-carboxamide
CID 168288701
N'-(2,5-dimethoxybenzylidene)-5-({2-nitro-4-methylphenoxy}methyl)-2-furohydrazide
CID 5433225
N-[(E)-[2-ethyl-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyleneamino]-5-nitro-benzofuran-2-carboxamide
CID 57398263
N-[(E)-[5-methoxy-2-methyl-4-[(4-nitrophenyl)methoxy]phenyl]methyleneamino]-5-nitro-benzofuran-2-carboxamide
CID 57401685
(e)-3,4,5-trimethoxy-N'-[(5-methyl-7-nitrobenzo-furan-2-yl)methylene]benzohydrazide
CID 133064325
N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 1938418
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 3512139
N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 5204747
N-[(Z)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 5607053
N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 5847801

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide (CID 57391200) is N-[(E)-[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide is COc1cc(/C=N/NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The InChIKey is MBCMUUGTIHPKTP-BRJLIKDPSA-N. The full InChI is InChI=1S/C24H17N5O10/c1-37-21-9-15(8-19(29(35)36)23(21)38-13-14-2-4-17(5-3-14)27(31)32)12-25-26-24(30)22-11-16-10-18(28(33)34)6-7-20(16)39-22/h2-12H,13H2,1H3,(H,26,30)/b25-12+.
What are the key properties of N-[(E)-[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
N-[(E)-[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide has a molecular weight of 535.43 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 57391200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).