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

C25H20N4O8 — CID 57401685

IUPACN-[(E)-[5-methoxy-2-methyl-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)c(C)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H20N4O8/c1-15-9-23(36-14-16-3-5-19(6-4-16)28(31)32)22(35-2)12-18(15)13-26-27-25(30)24-11-17-10-20(29(33)34)7-8-21(17)37-24/h3-13H,14H2,1-2H3,(H,27,30)/b26-13+
InChIKeyFNALYCUTJXJQFU-LGJNPRDNSA-N
MW504.46 g/mol
LogP4.91
Rot. Bonds9

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

N-[(E)-[5-methoxy-2-methyl-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide (PubChem CID 57401685) has the molecular formula C25H20N4O8 and a molecular weight of 504.46 g/mol. Its IUPAC name is N-[(E)-[5-methoxy-2-methyl-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[5-methoxy-2-methyl-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
PubChem CID57401685
Molecular FormulaC25H20N4O8
Molecular Weight504.46 g/mol
Exact Mass504.13
IUPAC NameN-[(E)-[5-methoxy-2-methyl-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)c(C)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H20N4O8/c1-15-9-23(36-14-16-3-5-19(6-4-16)28(31)32)22(35-2)12-18(15)13-26-27-25(30)24-11-17-10-20(29(33)34)7-8-21(17)37-24/h3-13H,14H2,1-2H3,(H,27,30)/b26-13+
InChIKeyFNALYCUTJXJQFU-LGJNPRDNSA-N
XLogP4.91
TPSA159.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'-[(5-{5-nitro-2-methylphenyl}-2-furyl)methylene]naphtho[2,1-b]furan-2-carbohydrazide
CID 6876252
N'-{3-nitro-4-methylbenzylidene}naphtho[2,1-b]furan-2-carbohydrazide
CID 6876329
N'-{3-nitrobenzylidene}naphtho[2,1-b]furan-2-carbohydrazide
CID 9564854
5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2-carboxamide
CID 135688419
(E)-N'-(4-nitrobenzylidene)benzofuran-2-carbohydrazide
CID 6882577
N'-[(5-{3-nitro-4-methylphenyl}-2-furyl)methylene]naphtho[2,1-b]furan-2-carbohydrazide
CID 5455725
N-[(E)-(3-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 6888132
N'-{3-nitrobenzylidene}-5-[(2-methoxy-4-propylphenoxy)methyl]-2-furohydrazide
CID 6874283
N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide
CID 1359986
N'-[(E)-{3-methoxy-4-[(4-nitrobenzyl)oxy]phenyl}methylidene]-5-nitro-1-benzofuran-2-carbohydrazide
CID 9622635
N-[(E)-(4-methoxyphenyl)methylideneamino]-5-(4-nitrophenyl)furan-2-carboxamide
CID 53327660
N-[(E)-[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 57391200

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-methoxy-2-methyl-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-[5-methoxy-2-methyl-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide (CID 57401685) is N-[(E)-[5-methoxy-2-methyl-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-[5-methoxy-2-methyl-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-[5-methoxy-2-methyl-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide is COc1cc(/C=N/NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)c(C)cc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-[5-methoxy-2-methyl-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The InChIKey is FNALYCUTJXJQFU-LGJNPRDNSA-N. The full InChI is InChI=1S/C25H20N4O8/c1-15-9-23(36-14-16-3-5-19(6-4-16)28(31)32)22(35-2)12-18(15)13-26-27-25(30)24-11-17-10-20(29(33)34)7-8-21(17)37-24/h3-13H,14H2,1-2H3,(H,27,30)/b26-13+.
What are the key properties of N-[(E)-[5-methoxy-2-methyl-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
N-[(E)-[5-methoxy-2-methyl-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide has a molecular weight of 504.46 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-methoxy-2-methyl-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 57401685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).