[4-bromo-2-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

C25H23BrN2O6 — CID 6030700

IUPAC[4-bromo-2-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N\NC(=O)COc2cccc(C)c2)cc1OC
InChIInChI=1S/C25H23BrN2O6/c1-16-5-4-6-20(11-16)33-15-24(29)28-27-14-18-12-19(26)8-10-21(18)34-25(30)17-7-9-22(31-2)23(13-17)32-3/h4-14H,15H2,1-3H3,(H,28,29)/b27-14-
InChIKeyUITTWERSBCKDDW-VYYCAZPPSA-N
MW527.37 g/mol
LogP4.52
Rot. Bonds9

About [4-bromo-2-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

[4-bromo-2-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 6030700) has the molecular formula C25H23BrN2O6 and a molecular weight of 527.37 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
PubChem CID6030700
Molecular FormulaC25H23BrN2O6
Molecular Weight527.37 g/mol
Exact Mass526.07
IUPAC Name[4-bromo-2-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N\NC(=O)COc2cccc(C)c2)cc1OC
InChIInChI=1S/C25H23BrN2O6/c1-16-5-4-6-20(11-16)33-15-24(29)28-27-14-18-12-19(26)8-10-21(18)34-25(30)17-7-9-22(31-2)23(13-17)32-3/h4-14H,15H2,1-3H3,(H,28,29)/b27-14-
InChIKeyUITTWERSBCKDDW-VYYCAZPPSA-N
XLogP4.52
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.37
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5199738
[4-bromo-2-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6285370
[4-bromo-2-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6033006
[4-bromo-2-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6103188
[4-bromo-2-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 4182018
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[2-(3-methylphenoxy)acetyl]amino]acetamide
CID 97034194
[4-bromo-2-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4619201
[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5194527
[4-bromo-2-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 51060313
[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 5200844
[4-bromo-2-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6167576
[4-bromo-2-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3597186

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-bromo-2-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (CID 6030700) is [4-bromo-2-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-bromo-2-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-bromo-2-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N\NC(=O)COc2cccc(C)c2)cc1OC.
What is the InChIKey of [4-bromo-2-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The InChIKey is UITTWERSBCKDDW-VYYCAZPPSA-N. The full InChI is InChI=1S/C25H23BrN2O6/c1-16-5-4-6-20(11-16)33-15-24(29)28-27-14-18-12-19(26)8-10-21(18)34-25(30)17-7-9-22(31-2)23(13-17)32-3/h4-14H,15H2,1-3H3,(H,28,29)/b27-14-.
What are the key properties of [4-bromo-2-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
[4-bromo-2-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 527.37 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 6030700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).