2-(2-bromo-4-methylphenoxy)-N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide

C24H21BrCl2N2O4 — CID 19190410

IUPAC2-(2-bromo-4-methylphenoxy)-N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ccc(C)cc2Br)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C24H21BrCl2N2O4/c1-15-6-8-21(18(25)10-15)33-14-24(30)29-28-12-16-7-9-22(23(11-16)31-2)32-13-17-19(26)4-3-5-20(17)27/h3-12H,13-14H2,1-2H3,(H,29,30)/b28-12+
InChIKeyYRQDNGKCZURZDV-KVSWJAHQSA-N
MW552.25 g/mol
LogP6.18
Rot. Bonds9

About 2-(2-bromo-4-methylphenoxy)-N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide

2-(2-bromo-4-methylphenoxy)-N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide (PubChem CID 19190410) has the molecular formula C24H21BrCl2N2O4 and a molecular weight of 552.25 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
PubChem CID19190410
Molecular FormulaC24H21BrCl2N2O4
Molecular Weight552.25 g/mol
Exact Mass550.01
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ccc(C)cc2Br)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C24H21BrCl2N2O4/c1-15-6-8-21(18(25)10-15)33-14-24(30)29-28-12-16-7-9-22(23(11-16)31-2)32-13-17-19(26)4-3-5-20(17)27/h3-12H,13-14H2,1-2H3,(H,29,30)/b28-12+
InChIKeyYRQDNGKCZURZDV-KVSWJAHQSA-N
XLogP6.18
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.25
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenoxy)-N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 19190403
2-(2-chlorophenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19190146
2-(2-bromo-4-methylphenoxy)-N-[[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 5087700
N'-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)oxamide
CID 5240657
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(3-methylphenoxy)acetamide
CID 19165820
N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19190408
N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110507173
1-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methylthiourea
CID 6261117
2-(2-bromo-4-chlorophenoxy)-N-[(4-chloro-3-methoxyphenyl)methylideneamino]acetamide
CID 1138563
2-(2-bromophenoxy)-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19189983
2-(4-bromophenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 19169684
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19207863

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide (CID 19190410) is 2-(2-bromo-4-methylphenoxy)-N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide is COc1cc(/C=N/NC(=O)COc2ccc(C)cc2Br)ccc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The InChIKey is YRQDNGKCZURZDV-KVSWJAHQSA-N. The full InChI is InChI=1S/C24H21BrCl2N2O4/c1-15-6-8-21(18(25)10-15)33-14-24(30)29-28-12-16-7-9-22(23(11-16)31-2)32-13-17-19(26)4-3-5-20(17)27/h3-12H,13-14H2,1-2H3,(H,29,30)/b28-12+.
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
2-(2-bromo-4-methylphenoxy)-N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 552.25 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 19190410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).