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

C26H22N4O8 — CID 57398263

IUPACN-[(E)-[2-ethyl-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
SMILESCCc1cc(OCc2ccc([N+](=O)[O-])cc2)c(OC)cc1/C=N/NC(=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C26H22N4O8/c1-3-17-11-24(37-15-16-4-6-20(7-5-16)29(32)33)23(36-2)13-19(17)14-27-28-26(31)25-12-18-10-21(30(34)35)8-9-22(18)38-25/h4-14H,3,15H2,1-2H3,(H,28,31)/b27-14+
InChIKeyOKKXIHQSXHUUIQ-MZJWZYIUSA-N
MW518.48 g/mol
LogP5.16
Rot. Bonds10

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

N-[(E)-[2-ethyl-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide (PubChem CID 57398263) has the molecular formula C26H22N4O8 and a molecular weight of 518.48 g/mol. Its IUPAC name is N-[(E)-[2-ethyl-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2-ethyl-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
PubChem CID57398263
Molecular FormulaC26H22N4O8
Molecular Weight518.48 g/mol
Exact Mass518.14
IUPAC NameN-[(E)-[2-ethyl-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
SMILESCCc1cc(OCc2ccc([N+](=O)[O-])cc2)c(OC)cc1/C=N/NC(=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C26H22N4O8/c1-3-17-11-24(37-15-16-4-6-20(7-5-16)29(32)33)23(36-2)13-19(17)14-27-28-26(31)25-12-18-10-21(30(34)35)8-9-22(18)38-25/h4-14H,3,15H2,1-2H3,(H,28,31)/b27-14+
InChIKeyOKKXIHQSXHUUIQ-MZJWZYIUSA-N
XLogP5.16
TPSA159.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.48
LogP ≤ 55.16
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-yloxy)methyl]-N'-{2-hydroxy-5-nitrobenzylidene}-2-furohydrazide
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)-[2-ethyl-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-[2-ethyl-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide (CID 57398263) is N-[(E)-[2-ethyl-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-[2-ethyl-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-[2-ethyl-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide is CCc1cc(OCc2ccc([N+](=O)[O-])cc2)c(OC)cc1/C=N/NC(=O)c1cc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of N-[(E)-[2-ethyl-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
The InChIKey is OKKXIHQSXHUUIQ-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H22N4O8/c1-3-17-11-24(37-15-16-4-6-20(7-5-16)29(32)33)23(36-2)13-19(17)14-27-28-26(31)25-12-18-10-21(30(34)35)8-9-22(18)38-25/h4-14H,3,15H2,1-2H3,(H,28,31)/b27-14+.
What are the key properties of N-[(E)-[2-ethyl-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide?
N-[(E)-[2-ethyl-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide has a molecular weight of 518.48 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-ethyl-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 57398263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).