2-[2-bromo-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide

C22H17BrClN3O5 — CID 126224623

IUPAC2-[2-bromo-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
SMILESCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H17BrClN3O5/c1-31-20-11-14(12-25-16-6-8-18(9-7-16)27(29)30)10-19(23)22(20)32-13-21(28)26-17-4-2-15(24)3-5-17/h2-12H,13H2,1H3,(H,26,28)/b25-12+
InChIKeyFFTIEYPMWBUBJT-BRJLIKDPSA-N
MW518.75 g/mol
LogP5.79
Rot. Bonds8

About 2-[2-bromo-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide

2-[2-bromo-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126224623) has the molecular formula C22H17BrClN3O5 and a molecular weight of 518.75 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
PubChem CID126224623
Molecular FormulaC22H17BrClN3O5
Molecular Weight518.75 g/mol
Exact Mass517.00
IUPAC Name2-[2-bromo-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
SMILESCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H17BrClN3O5/c1-31-20-11-14(12-25-16-6-8-18(9-7-16)27(29)30)10-19(23)22(20)32-13-21(28)26-17-4-2-15(24)3-5-17/h2-12H,13H2,1H3,(H,26,28)/b25-12+
InChIKeyFFTIEYPMWBUBJT-BRJLIKDPSA-N
XLogP5.79
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[2-chloro-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126051170
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 126275043
2-[2,6-dibromo-4-[(4-methoxyphenyl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126218291
2-[4-chloro-2-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126232497
2-[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 40596478
2-[2-bromo-4-(hydroxyiminomethyl)-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 57365553
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126278176
2-[2,6-dibromo-4-[(4-methylphenyl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126215354
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4569066
N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126262860
N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126328160
N'-[(Z)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126178778

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[2-bromo-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide (CID 126224623) is 2-[2-bromo-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide is COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-bromo-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide?
The InChIKey is FFTIEYPMWBUBJT-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H17BrClN3O5/c1-31-20-11-14(12-25-16-6-8-18(9-7-16)27(29)30)10-19(23)22(20)32-13-21(28)26-17-4-2-15(24)3-5-17/h2-12H,13H2,1H3,(H,26,28)/b25-12+.
What are the key properties of 2-[2-bromo-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide?
2-[2-bromo-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 518.75 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126224623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).