N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

C22H17BrFN3O4 — CID 124548897

IUPACN-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N/N=C/c1cc(Br)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C22H17BrFN3O4/c23-18-7-10-21(31-14-15-5-8-19(24)9-6-15)17(11-18)13-25-26-22(28)12-16-3-1-2-4-20(16)27(29)30/h1-11,13H,12,14H2,(H,26,28)/b25-13+
InChIKeyBRHCHMGQZBRCSI-DHRITJCHSA-N
MW486.30 g/mol
LogP4.77
Rot. Bonds8

About N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 124548897) has the molecular formula C22H17BrFN3O4 and a molecular weight of 486.30 g/mol. Its IUPAC name is N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
PubChem CID124548897
Molecular FormulaC22H17BrFN3O4
Molecular Weight486.30 g/mol
Exact Mass485.04
IUPAC NameN-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N/N=C/c1cc(Br)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C22H17BrFN3O4/c23-18-7-10-21(31-14-15-5-8-19(24)9-6-15)17(11-18)13-25-26-22(28)12-16-3-1-2-4-20(16)27(29)30/h1-11,13H,12,14H2,(H,26,28)/b25-13+
InChIKeyBRHCHMGQZBRCSI-DHRITJCHSA-N
XLogP4.77
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.30
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126376855
methyl 2-[4-bromo-2-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3536287
2-(2-nitrophenyl)-N-[[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 3403586
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378663
N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3317962
N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378618
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitrobenzamide
CID 4543105
N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126375829
N,N'-bis[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]nonanediamide
CID 51062342
N,N'-bis[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]heptanediamide
CID 6263316
[4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6065706
N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169383060

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (CID 124548897) is N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is O=C(Cc1ccccc1[N+](=O)[O-])N/N=C/c1cc(Br)ccc1OCc1ccc(F)cc1.
What is the InChIKey of N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The InChIKey is BRHCHMGQZBRCSI-DHRITJCHSA-N. The full InChI is InChI=1S/C22H17BrFN3O4/c23-18-7-10-21(31-14-15-5-8-19(24)9-6-15)17(11-18)13-25-26-22(28)12-16-3-1-2-4-20(16)27(29)30/h1-11,13H,12,14H2,(H,26,28)/b25-13+.
What are the key properties of N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 486.30 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 124548897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).