methyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

C20H20BrN3O6 — CID 5196442

IUPACmethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(C=NNC(=O)CC(=O)Nc2ccccc2Br)cc1OC
InChIInChI=1S/C20H20BrN3O6/c1-28-17-9-13(7-8-16(17)30-12-20(27)29-2)11-22-24-19(26)10-18(25)23-15-6-4-3-5-14(15)21/h3-9,11H,10,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyXIDFIMVUTRVJCM-UHFFFAOYSA-N
MW478.30 g/mol
LogP2.49
Rot. Bonds9

About methyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

methyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 5196442) has the molecular formula C20H20BrN3O6 and a molecular weight of 478.30 g/mol. Its IUPAC name is methyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
PubChem CID5196442
Molecular FormulaC20H20BrN3O6
Molecular Weight478.30 g/mol
Exact Mass477.05
IUPAC Namemethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(C=NNC(=O)CC(=O)Nc2ccccc2Br)cc1OC
InChIInChI=1S/C20H20BrN3O6/c1-28-17-9-13(7-8-16(17)30-12-20(27)29-2)11-22-24-19(26)10-18(25)23-15-6-4-3-5-14(15)21/h3-9,11H,10,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyXIDFIMVUTRVJCM-UHFFFAOYSA-N
XLogP2.49
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.30
LogP ≤ 52.49
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-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3990528
methyl 2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 17245435
methyl 2-[4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3357338
ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 4556147
ethyl 2-[4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3990282
N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide
CID 5028132
N-(2-bromophenyl)-N'-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 94847093
methyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 4243097
2-(2-bromophenoxy)-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19189983
ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3946821
methyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3558466
N-(2-ethylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 3643210

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (CID 5196442) is methyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is COC(=O)COc1ccc(C=NNC(=O)CC(=O)Nc2ccccc2Br)cc1OC.
What is the InChIKey of methyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The InChIKey is XIDFIMVUTRVJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O6/c1-28-17-9-13(7-8-16(17)30-12-20(27)29-2)11-22-24-19(26)10-18(25)23-15-6-4-3-5-14(15)21/h3-9,11H,10,12H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of methyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
methyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 478.30 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 5196442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).