methyl 2-[2-bromo-4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-6-methoxyphenoxy]acetate

C20H23BrN2O6 — CID 133169184

IUPACmethyl 2-[2-bromo-4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(Br)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C20H23BrN2O6/c1-25-16-6-5-13(8-17(16)26-2)10-22-23-11-14-7-15(21)20(18(9-14)27-3)29-12-19(24)28-4/h5-9,11,22H,10,12H2,1-4H3/b23-11+
InChIKeyGSYYRRYPYBWJNP-FOKLQQMPSA-N
MW467.32 g/mol
LogP3.15
Rot. Bonds10

About methyl 2-[2-bromo-4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-6-methoxyphenoxy]acetate

methyl 2-[2-bromo-4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-6-methoxyphenoxy]acetate (PubChem CID 133169184) has the molecular formula C20H23BrN2O6 and a molecular weight of 467.32 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-6-methoxyphenoxy]acetate
PubChem CID133169184
Molecular FormulaC20H23BrN2O6
Molecular Weight467.32 g/mol
Exact Mass466.07
IUPAC Namemethyl 2-[2-bromo-4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(Br)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C20H23BrN2O6/c1-25-16-6-5-13(8-17(16)26-2)10-22-23-11-14-7-15(21)20(18(9-14)27-3)29-12-19(24)28-4/h5-9,11,22H,10,12H2,1-4H3/b23-11+
InChIKeyGSYYRRYPYBWJNP-FOKLQQMPSA-N
XLogP3.15
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
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'}

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Related Compounds

methyl 2-[2-bromo-6-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
CID 169383445
N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945039
2-[4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 133169157
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945184
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945077
ethyl 2-[4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]phenoxy]acetate
CID 133171031
methyl 2-[2-chloro-4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 126365946
N-[(Z)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945177
1-(3,4-dimethoxyphenyl)-N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]methanamine
CID 92658176
methyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5236397
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99944987
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133171037

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-6-methoxyphenoxy]acetate (CID 133169184) is methyl 2-[2-bromo-4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-6-methoxyphenoxy]acetate is COC(=O)COc1c(Br)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of methyl 2-[2-bromo-4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
The InChIKey is GSYYRRYPYBWJNP-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H23BrN2O6/c1-25-16-6-5-13(8-17(16)26-2)10-22-23-11-14-7-15(21)20(18(9-14)27-3)29-12-19(24)28-4/h5-9,11,22H,10,12H2,1-4H3/b23-11+.
What are the key properties of methyl 2-[2-bromo-4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-6-methoxyphenoxy]acetate?
methyl 2-[2-bromo-4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-6-methoxyphenoxy]acetate has a molecular weight of 467.32 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 133169184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).