N-[(E)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide

C25H19BrClN3O6 — CID 126024958

IUPACN-[(E)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H19BrClN3O6/c1-2-34-22-11-17(13-28-29-25(31)24-10-16-9-18(27)5-8-21(16)36-24)20(26)12-23(22)35-14-15-3-6-19(7-4-15)30(32)33/h3-13H,2,14H2,1H3,(H,29,31)/b28-13+
InChIKeyUUFOTKCJFJIDLK-XODNFHPESA-N
MW572.80 g/mol
LogP6.50
Rot. Bonds9

About N-[(E)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide

N-[(E)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide (PubChem CID 126024958) has the molecular formula C25H19BrClN3O6 and a molecular weight of 572.80 g/mol. Its IUPAC name is N-[(E)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
PubChem CID126024958
Molecular FormulaC25H19BrClN3O6
Molecular Weight572.80 g/mol
Exact Mass571.01
IUPAC NameN-[(E)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H19BrClN3O6/c1-2-34-22-11-17(13-28-29-25(31)24-10-16-9-18(27)5-8-21(16)36-24)20(26)12-23(22)35-14-15-3-6-19(7-4-15)30(32)33/h3-13H,2,14H2,1H3,(H,29,31)/b28-13+
InChIKeyUUFOTKCJFJIDLK-XODNFHPESA-N
XLogP6.50
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.80
LogP ≤ 56.50
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-[(E)-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193371
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131283
N-[(E)-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126023586
5-ethoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126197301
N-[(Z)-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 6026439
5-ethoxy-N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193252
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193647
ethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126341664
N-[(Z)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126246379
N-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131342
5-chloro-N-[(E)-(5-ethoxy-2-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137047420
5-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193933

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide (CID 126024958) is N-[(E)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide is CCOc1cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
The InChIKey is UUFOTKCJFJIDLK-XODNFHPESA-N. The full InChI is InChI=1S/C25H19BrClN3O6/c1-2-34-22-11-17(13-28-29-25(31)24-10-16-9-18(27)5-8-21(16)36-24)20(26)12-23(22)35-14-15-3-6-19(7-4-15)30(32)33/h3-13H,2,14H2,1H3,(H,29,31)/b28-13+.
What are the key properties of N-[(E)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
N-[(E)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide has a molecular weight of 572.80 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126024958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).