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

C24H18BrN3O6 — CID 6026439

IUPACN-[(Z)-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2cc3ccccc3o2)c(Br)cc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H18BrN3O6/c1-32-21-11-17(13-26-27-24(29)23-10-16-6-2-3-8-20(16)34-23)19(25)12-22(21)33-14-15-5-4-7-18(9-15)28(30)31/h2-13H,14H2,1H3,(H,27,29)/b26-13-
InChIKeyMWPYQOQGTGYKGN-ZMFRSBBQSA-N
MW524.33 g/mol
LogP5.45
Rot. Bonds8

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

N-[(Z)-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 6026439) has the molecular formula C24H18BrN3O6 and a molecular weight of 524.33 g/mol. Its IUPAC name is N-[(Z)-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID6026439
Molecular FormulaC24H18BrN3O6
Molecular Weight524.33 g/mol
Exact Mass523.04
IUPAC NameN-[(Z)-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2cc3ccccc3o2)c(Br)cc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H18BrN3O6/c1-32-21-11-17(13-26-27-24(29)23-10-16-6-2-3-8-20(16)34-23)19(25)12-22(21)33-14-15-5-4-7-18(9-15)28(30)31/h2-13H,14H2,1H3,(H,27,29)/b26-13-
InChIKeyMWPYQOQGTGYKGN-ZMFRSBBQSA-N
XLogP5.45
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.33
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 1497044
N-[(E)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126024958
N-[(E)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194199
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 91970189
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137138898
N-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96885314
N-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 3755127
3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 3448520
5-ethoxy-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193778
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131283
3-[[2-chloro-6-methoxy-4-[[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 3695208
N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137162400

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(Z)-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 6026439) is N-[(Z)-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(Z)-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(Z)-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide is COc1cc(/C=N\NC(=O)c2cc3ccccc3o2)c(Br)cc1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is MWPYQOQGTGYKGN-ZMFRSBBQSA-N. The full InChI is InChI=1S/C24H18BrN3O6/c1-32-21-11-17(13-26-27-24(29)23-10-16-6-2-3-8-20(16)34-23)19(25)12-22(21)33-14-15-5-4-7-18(9-15)28(30)31/h2-13H,14H2,1H3,(H,27,29)/b26-13-.
What are the key properties of N-[(Z)-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
N-[(Z)-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 524.33 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 6026439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).