methyl 2-[2-bromo-4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate

C21H22BrN3O7 — CID 6041109

IUPACmethyl 2-[2-bromo-4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N\NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1Br
InChIInChI=1S/C21H22BrN3O7/c1-29-17-7-5-14(9-18(17)30-2)21(28)23-11-19(26)25-24-10-13-4-6-16(15(22)8-13)32-12-20(27)31-3/h4-10H,11-12H2,1-3H3,(H,23,28)(H,25,26)/b24-10-
InChIKeyLWCKQGSRWJVCST-VROXFSQNSA-N
MW508.33 g/mol
LogP1.90
Rot. Bonds10

About methyl 2-[2-bromo-4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[2-bromo-4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 6041109) has the molecular formula C21H22BrN3O7 and a molecular weight of 508.33 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID6041109
Molecular FormulaC21H22BrN3O7
Molecular Weight508.33 g/mol
Exact Mass507.06
IUPAC Namemethyl 2-[2-bromo-4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N\NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1Br
InChIInChI=1S/C21H22BrN3O7/c1-29-17-7-5-14(9-18(17)30-2)21(28)23-11-19(26)25-24-10-13-4-6-16(15(22)8-13)32-12-20(27)31-3/h4-10H,11-12H2,1-3H3,(H,23,28)(H,25,26)/b24-10-
InChIKeyLWCKQGSRWJVCST-VROXFSQNSA-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-4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

N-[2-[(2Z)-2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6092100
N-[2-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 135679232
methyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5236397
N-[2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3946161
N-[2-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136861906
[4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6036190
3,4-dimethoxy-N-[2-[2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4023456
4-butoxy-N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3470815
ethyl 2-[4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 6080791
methyl 2-[2-methoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate
CID 3532553
N-[2-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3976369
N-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6252469

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 6041109) is methyl 2-[2-bromo-4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(/C=N\NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1Br.
What is the InChIKey of methyl 2-[2-bromo-4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is LWCKQGSRWJVCST-VROXFSQNSA-N. The full InChI is InChI=1S/C21H22BrN3O7/c1-29-17-7-5-14(9-18(17)30-2)21(28)23-11-19(26)25-24-10-13-4-6-16(15(22)8-13)32-12-20(27)31-3/h4-10H,11-12H2,1-3H3,(H,23,28)(H,25,26)/b24-10-.
What are the key properties of methyl 2-[2-bromo-4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[2-bromo-4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)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-4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 6041109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).