[4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate

C25H23BrN2O7 — CID 6129506

IUPAC[4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)COc3ccccc3Br)cc2OC)cc1OC
InChIInChI=1S/C25H23BrN2O7/c1-31-20-11-9-17(13-23(20)33-3)25(30)35-21-10-8-16(12-22(21)32-2)14-27-28-24(29)15-34-19-7-5-4-6-18(19)26/h4-14H,15H2,1-3H3,(H,28,29)/b27-14-
InChIKeyPQNSUSJOOKJFHH-VYYCAZPPSA-N
MW543.37 g/mol
LogP4.22
Rot. Bonds10

About [4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate

[4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate (PubChem CID 6129506) has the molecular formula C25H23BrN2O7 and a molecular weight of 543.37 g/mol. Its IUPAC name is [4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
PubChem CID6129506
Molecular FormulaC25H23BrN2O7
Molecular Weight543.37 g/mol
Exact Mass542.07
IUPAC Name[4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)COc3ccccc3Br)cc2OC)cc1OC
InChIInChI=1S/C25H23BrN2O7/c1-31-20-11-9-17(13-23(20)33-3)25(30)35-21-10-8-16(12-22(21)32-2)14-27-28-24(29)15-34-19-7-5-4-6-18(19)26/h4-14H,15H2,1-3H3,(H,28,29)/b27-14-
InChIKeyPQNSUSJOOKJFHH-VYYCAZPPSA-N
XLogP4.22
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.37
LogP ≤ 54.22
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6301184
2-(2-bromophenoxy)-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19189983
[2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5458065
[2-methoxy-4-[(E)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 45055235
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 3427707
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3778138
[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 3300096
[2-methoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 1246963
[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4197800
[2-(4-bromobenzoyl)oxy-4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6054486
[2-methoxy-4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4534440
[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4122506

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate (CID 6129506) is [4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)COc3ccccc3Br)cc2OC)cc1OC.
What is the InChIKey of [4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
The InChIKey is PQNSUSJOOKJFHH-VYYCAZPPSA-N. The full InChI is InChI=1S/C25H23BrN2O7/c1-31-20-11-9-17(13-23(20)33-3)25(30)35-21-10-8-16(12-22(21)32-2)14-27-28-24(29)15-34-19-7-5-4-6-18(19)26/h4-14H,15H2,1-3H3,(H,28,29)/b27-14-.
What are the key properties of [4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
[4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate has a molecular weight of 543.37 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 6129506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).