2-[4-bromo-2-[(3-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide

C23H19BrCl2N2O2 — CID 126216116

IUPAC2-[4-bromo-2-[(3-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(Br)cc2/C=N/c2cccc(Cl)c2C)cc1Cl
InChIInChI=1S/C23H19BrCl2N2O2/c1-14-6-8-18(11-20(14)26)28-23(29)13-30-22-9-7-17(24)10-16(22)12-27-21-5-3-4-19(25)15(21)2/h3-12H,13H2,1-2H3,(H,28,29)/b27-12+
InChIKeyJSUSRQMESYQUNQ-KKMKTNMSSA-N
MW506.23 g/mol
LogP7.14
Rot. Bonds6

About 2-[4-bromo-2-[(3-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide

2-[4-bromo-2-[(3-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 126216116) has the molecular formula C23H19BrCl2N2O2 and a molecular weight of 506.23 g/mol. Its IUPAC name is 2-[4-bromo-2-[(3-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(3-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID126216116
Molecular FormulaC23H19BrCl2N2O2
Molecular Weight506.23 g/mol
Exact Mass504.00
IUPAC Name2-[4-bromo-2-[(3-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(Br)cc2/C=N/c2cccc(Cl)c2C)cc1Cl
InChIInChI=1S/C23H19BrCl2N2O2/c1-14-6-8-18(11-20(14)26)28-23(29)13-30-22-9-7-17(24)10-16(22)12-27-21-5-3-4-19(25)15(21)2/h3-12H,13H2,1-2H3,(H,28,29)/b27-12+
InChIKeyJSUSRQMESYQUNQ-KKMKTNMSSA-N
XLogP7.14
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.23
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2,4-dibromo-6-[(3-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126218655
2-[4-bromo-2-[(2,5-dimethylphenyl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126206286
N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126268636
2-[4-chloro-2-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126218997
N-(3-chloro-4-methylphenyl)-2-[4-[(2,3-dimethylphenyl)iminomethyl]-2-ethoxyphenoxy]acetamide
CID 126209773
N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
CID 5133389
N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126182516
2-[4-bromo-2-[(2,4-dimethylphenyl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126221517
N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126166689
N-(3-chloro-4-methylphenyl)-2-[2,4-dibromo-6-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]acetamide
CID 126215869
2-[2-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126220488
2-[2-bromo-4-[(E)-hydroxyiminomethyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126268263

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(3-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[4-bromo-2-[(3-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide (CID 126216116) is 2-[4-bromo-2-[(3-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-2-[(3-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-2-[(3-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=N/c2cccc(Cl)c2C)cc1Cl.
What is the InChIKey of 2-[4-bromo-2-[(3-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is JSUSRQMESYQUNQ-KKMKTNMSSA-N. The full InChI is InChI=1S/C23H19BrCl2N2O2/c1-14-6-8-18(11-20(14)26)28-23(29)13-30-22-9-7-17(24)10-16(22)12-27-21-5-3-4-19(25)15(21)2/h3-12H,13H2,1-2H3,(H,28,29)/b27-12+.
What are the key properties of 2-[4-bromo-2-[(3-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide?
2-[4-bromo-2-[(3-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 506.23 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(3-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 126216116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).