methyl 2-[2-bromo-6-methoxy-4-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate

C21H22BrN3O7 — CID 4689927

IUPACmethyl 2-[2-bromo-6-methoxy-4-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Br)cc(C=NNC(=O)CNC(=O)c2ccccc2OC)cc1OC
InChIInChI=1S/C21H22BrN3O7/c1-29-16-7-5-4-6-14(16)21(28)23-11-18(26)25-24-10-13-8-15(22)20(17(9-13)30-2)32-12-19(27)31-3/h4-10H,11-12H2,1-3H3,(H,23,28)(H,25,26)
InChIKeyLASSSPGRIVYIFZ-UHFFFAOYSA-N
MW508.33 g/mol
LogP1.90
Rot. Bonds10

About methyl 2-[2-bromo-6-methoxy-4-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[2-bromo-6-methoxy-4-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 4689927) has the molecular formula C21H22BrN3O7 and a molecular weight of 508.33 g/mol. Its IUPAC name is methyl 2-[2-bromo-6-methoxy-4-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-6-methoxy-4-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID4689927
Molecular FormulaC21H22BrN3O7
Molecular Weight508.33 g/mol
Exact Mass507.06
IUPAC Namemethyl 2-[2-bromo-6-methoxy-4-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Br)cc(C=NNC(=O)CNC(=O)c2ccccc2OC)cc1OC
InChIInChI=1S/C21H22BrN3O7/c1-29-16-7-5-4-6-14(16)21(28)23-11-18(26)25-24-10-13-8-15(22)20(17(9-13)30-2)32-12-19(27)31-3/h4-10H,11-12H2,1-3H3,(H,23,28)(H,25,26)
InChIKeyLASSSPGRIVYIFZ-UHFFFAOYSA-N
XLogP1.90
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.33
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[2-bromo-6-methoxy-4-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5236397
methyl 2-[2-bromo-6-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
CID 169383445
N-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
CID 4311904
ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 17245455
2-chloro-N-[2-oxo-2-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 6007933
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 96883251
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 124605332
methyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 124537111
N-[2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3946161
methyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124553656
2-iodo-N-[2-oxo-2-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 6249457
2-iodo-N-[2-oxo-2-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 5020423

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-6-methoxy-4-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-6-methoxy-4-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 4689927) is methyl 2-[2-bromo-6-methoxy-4-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-6-methoxy-4-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-6-methoxy-4-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1c(Br)cc(C=NNC(=O)CNC(=O)c2ccccc2OC)cc1OC.
What is the InChIKey of methyl 2-[2-bromo-6-methoxy-4-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is LASSSPGRIVYIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O7/c1-29-16-7-5-4-6-14(16)21(28)23-11-18(26)25-24-10-13-8-15(22)20(17(9-13)30-2)32-12-19(27)31-3/h4-10H,11-12H2,1-3H3,(H,23,28)(H,25,26).
What are the key properties of methyl 2-[2-bromo-6-methoxy-4-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[2-bromo-6-methoxy-4-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 508.33 g/mol, XLogP of 1.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-6-methoxy-4-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 4689927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).