methyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate

C23H26BrN3O8 — CID 5236397

IUPACmethyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
SMILESCCOc1cc(C=NNC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C23H26BrN3O8/c1-5-34-19-9-14(8-16(24)22(19)35-13-21(29)33-4)11-26-27-20(28)12-25-23(30)15-6-7-17(31-2)18(10-15)32-3/h6-11H,5,12-13H2,1-4H3,(H,25,30)(H,27,28)
InChIKeyVAYUQHHHGAOVRQ-UHFFFAOYSA-N
MW552.38 g/mol
LogP2.30
Rot. Bonds12

About methyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate

methyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate (PubChem CID 5236397) has the molecular formula C23H26BrN3O8 and a molecular weight of 552.38 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
PubChem CID5236397
Molecular FormulaC23H26BrN3O8
Molecular Weight552.38 g/mol
Exact Mass551.09
IUPAC Namemethyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
SMILESCCOc1cc(C=NNC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C23H26BrN3O8/c1-5-34-19-9-14(8-16(24)22(19)35-13-21(29)33-4)11-26-27-20(28)12-25-23(30)15-6-7-17(31-2)18(10-15)32-3/h6-11H,5,12-13H2,1-4H3,(H,25,30)(H,27,28)
InChIKeyVAYUQHHHGAOVRQ-UHFFFAOYSA-N
XLogP2.30
TPSA133.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate with MolForge

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Related Compounds

N-[2-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 4995669
N-[2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3946161
methyl 2-[2-bromo-4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 6041109
methyl 2-[2-bromo-6-ethoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate
CID 4536340
ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetate
CID 4314952
methyl 2-[2-bromo-6-methoxy-4-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4689927
N-[2-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3976369
methyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 126198692
N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 4684508
2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126320770
N-[2-[2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3987065
N-[2-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4017798

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate (CID 5236397) is methyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate is CCOc1cc(C=NNC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc(Br)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate?
The InChIKey is VAYUQHHHGAOVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O8/c1-5-34-19-9-14(8-16(24)22(19)35-13-21(29)33-4)11-26-27-20(28)12-25-23(30)15-6-7-17(31-2)18(10-15)32-3/h6-11H,5,12-13H2,1-4H3,(H,25,30)(H,27,28).
What are the key properties of methyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate?
methyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate has a molecular weight of 552.38 g/mol, XLogP of 2.30, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 5236397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).