methyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate

C21H21BrClN3O6 — CID 5099542

IUPACmethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(Br)cc(C=NNC(=O)CC(=O)Nc2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C21H21BrClN3O6/c1-12-4-5-14(8-16(12)23)25-18(27)9-19(28)26-24-10-13-6-15(22)21(17(7-13)30-2)32-11-20(29)31-3/h4-8,10H,9,11H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyBIYZLPKSJHOXQM-UHFFFAOYSA-N
MW526.77 g/mol
LogP3.45
Rot. Bonds9

About methyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate

methyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate (PubChem CID 5099542) has the molecular formula C21H21BrClN3O6 and a molecular weight of 526.77 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
PubChem CID5099542
Molecular FormulaC21H21BrClN3O6
Molecular Weight526.77 g/mol
Exact Mass525.03
IUPAC Namemethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(Br)cc(C=NNC(=O)CC(=O)Nc2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C21H21BrClN3O6/c1-12-4-5-14(8-16(12)23)25-18(27)9-19(28)26-24-10-13-6-15(22)21(17(7-13)30-2)32-11-20(29)31-3/h4-8,10H,9,11H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyBIYZLPKSJHOXQM-UHFFFAOYSA-N
XLogP3.45
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.77
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-bromo-4-[[[4-(3-chloro-4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3952485
N'-[(Z)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)oxamide
CID 126173004
N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 5174740
ethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3951717
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126316222
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4569066
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126318210
N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 4261962
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126337604
ethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3298373
2-[2-bromo-4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-6-methoxyphenoxy]-N,N-dimethylacetamide
CID 42996797
N'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4559520

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate (CID 5099542) is methyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate is COC(=O)COc1c(Br)cc(C=NNC(=O)CC(=O)Nc2ccc(C)c(Cl)c2)cc1OC.
What is the InChIKey of methyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
The InChIKey is BIYZLPKSJHOXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN3O6/c1-12-4-5-14(8-16(12)23)25-18(27)9-19(28)26-24-10-13-6-15(22)21(17(7-13)30-2)32-11-20(29)31-3/h4-8,10H,9,11H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of methyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
methyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate has a molecular weight of 526.77 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 5099542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).