methyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate

C20H20BrN3O5 — CID 3558466

IUPACmethyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2)cc1Br
InChIInChI=1S/C20H20BrN3O5/c1-13-3-6-15(7-4-13)23-18(25)10-19(26)24-22-11-14-5-8-17(16(21)9-14)29-12-20(27)28-2/h3-9,11H,10,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyORGMJLODZKANFA-UHFFFAOYSA-N
MW462.30 g/mol
LogP2.79
Rot. Bonds8

About methyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 3558466) has the molecular formula C20H20BrN3O5 and a molecular weight of 462.30 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID3558466
Molecular FormulaC20H20BrN3O5
Molecular Weight462.30 g/mol
Exact Mass461.06
IUPAC Namemethyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2)cc1Br
InChIInChI=1S/C20H20BrN3O5/c1-13-3-6-15(7-4-13)23-18(25)10-19(26)24-22-11-14-5-8-17(16(21)9-14)29-12-20(27)28-2/h3-9,11H,10,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyORGMJLODZKANFA-UHFFFAOYSA-N
XLogP2.79
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3951717
N'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 4014434
methyl 2-[4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3357338
methyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 5196442
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 135607037
2-(2-bromo-4-methylphenoxy)-N-[[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 5087700
methyl 2-[2-bromo-4-[[[3-(4-methoxyanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3990523
N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3985767
N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 5012464
N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126330604
N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3495978
methyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 5099542

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate (CID 3558466) is methyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2)cc1Br.
What is the InChIKey of methyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is ORGMJLODZKANFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O5/c1-13-3-6-15(7-4-13)23-18(25)10-19(26)24-22-11-14-5-8-17(16(21)9-14)29-12-20(27)28-2/h3-9,11H,10,12H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of methyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 462.30 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 3558466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).