[2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C24H21BrN2O5 — CID 5458065

IUPAC[2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCOc1cc(/C=N\NC(=O)COc2ccccc2C)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H21BrN2O5/c1-16-5-3-4-6-20(16)31-15-23(28)27-26-14-17-7-12-21(22(13-17)30-2)32-24(29)18-8-10-19(25)11-9-18/h3-14H,15H2,1-2H3,(H,27,28)/b26-14-
InChIKeyQRBHUHUIOFMOLE-WGARJPEWSA-N
MW497.35 g/mol
LogP4.51
Rot. Bonds8

About [2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 5458065) has the molecular formula C24H21BrN2O5 and a molecular weight of 497.35 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID5458065
Molecular FormulaC24H21BrN2O5
Molecular Weight497.35 g/mol
Exact Mass496.06
IUPAC Name[2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCOc1cc(/C=N\NC(=O)COc2ccccc2C)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H21BrN2O5/c1-16-5-3-4-6-20(16)31-15-23(28)27-26-14-17-7-12-21(22(13-17)30-2)32-24(29)18-8-10-19(25)11-9-18/h3-14H,15H2,1-2H3,(H,27,28)/b26-14-
InChIKeyQRBHUHUIOFMOLE-WGARJPEWSA-N
XLogP4.51
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.35
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5202746
[2-methoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 1246963
[4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6129506
[4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6031801
[2-(4-bromobenzoyl)oxy-4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6054486
[2-methoxy-4-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6301184
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3778138
[4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate
CID 4631337
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3823880
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 19189977
[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 71950747
[2-methoxy-4-[(E)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 45055235

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 5458065) is [2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is COc1cc(/C=N\NC(=O)COc2ccccc2C)ccc1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is QRBHUHUIOFMOLE-WGARJPEWSA-N. The full InChI is InChI=1S/C24H21BrN2O5/c1-16-5-3-4-6-20(16)31-15-23(28)27-26-14-17-7-12-21(22(13-17)30-2)32-24(29)18-8-10-19(25)11-9-18/h3-14H,15H2,1-2H3,(H,27,28)/b26-14-.
What are the key properties of [2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 497.35 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 5458065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).