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

C21H22BrN3O6 — CID 3990523

IUPACmethyl 2-[2-bromo-4-[[[3-(4-methoxyanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C=NNC(=O)C(C)C(=O)Nc2ccc(OC)cc2)cc1Br
InChIInChI=1S/C21H22BrN3O6/c1-13(20(27)24-15-5-7-16(29-2)8-6-15)21(28)25-23-11-14-4-9-18(17(22)10-14)31-12-19(26)30-3/h4-11,13H,12H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyGJNBVPFMFZZLHM-UHFFFAOYSA-N
MW492.33 g/mol
LogP2.73
Rot. Bonds9

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

methyl 2-[2-bromo-4-[[[3-(4-methoxyanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 3990523) has the molecular formula C21H22BrN3O6 and a molecular weight of 492.33 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[[[3-(4-methoxyanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-[[[3-(4-methoxyanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID3990523
Molecular FormulaC21H22BrN3O6
Molecular Weight492.33 g/mol
Exact Mass491.07
IUPAC Namemethyl 2-[2-bromo-4-[[[3-(4-methoxyanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C=NNC(=O)C(C)C(=O)Nc2ccc(OC)cc2)cc1Br
InChIInChI=1S/C21H22BrN3O6/c1-13(20(27)24-15-5-7-16(29-2)8-6-15)21(28)25-23-11-14-4-9-18(17(22)10-14)31-12-19(26)30-3/h4-11,13H,12H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyGJNBVPFMFZZLHM-UHFFFAOYSA-N
XLogP2.73
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.33
LogP ≤ 52.73
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

N-[(3-bromo-4-butoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3277232
N-[(3,4-dimethoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 4275631
N-[(3,4-diethoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3643753
N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3894482
methyl 2-[2-bromo-4-[[[3-(4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3558466
N-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 4687352
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3428521
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3393600
N'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 4014434
N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)-2-methylpropanediamide
CID 3424197
N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 5013948
N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3955982

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-[[[3-(4-methoxyanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-4-[[[3-(4-methoxyanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate (CID 3990523) is methyl 2-[2-bromo-4-[[[3-(4-methoxyanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-4-[[[3-(4-methoxyanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-4-[[[3-(4-methoxyanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(C=NNC(=O)C(C)C(=O)Nc2ccc(OC)cc2)cc1Br.
What is the InChIKey of methyl 2-[2-bromo-4-[[[3-(4-methoxyanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is GJNBVPFMFZZLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O6/c1-13(20(27)24-15-5-7-16(29-2)8-6-15)21(28)25-23-11-14-4-9-18(17(22)10-14)31-12-19(26)30-3/h4-11,13H,12H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of methyl 2-[2-bromo-4-[[[3-(4-methoxyanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[2-bromo-4-[[[3-(4-methoxyanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 492.33 g/mol, XLogP of 2.73, 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-(4-methoxyanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 3990523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).