[4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate

C24H21BrN2O6 — CID 6031801

IUPAC[4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)COc3ccc(Br)cc3)cc2OC)cc1
InChIInChI=1S/C24H21BrN2O6/c1-30-19-8-4-17(5-9-19)24(29)33-21-12-3-16(13-22(21)31-2)14-26-27-23(28)15-32-20-10-6-18(25)7-11-20/h3-14H,15H2,1-2H3,(H,27,28)/b26-14-
InChIKeyPZDZXURBHHJQKD-WGARJPEWSA-N
MW513.34 g/mol
LogP4.21
Rot. Bonds9

About [4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate

[4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate (PubChem CID 6031801) has the molecular formula C24H21BrN2O6 and a molecular weight of 513.34 g/mol. Its IUPAC name is [4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
PubChem CID6031801
Molecular FormulaC24H21BrN2O6
Molecular Weight513.34 g/mol
Exact Mass512.06
IUPAC Name[4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)COc3ccc(Br)cc3)cc2OC)cc1
InChIInChI=1S/C24H21BrN2O6/c1-30-19-8-4-17(5-9-19)24(29)33-21-12-3-16(13-22(21)31-2)14-26-27-23(28)15-32-20-10-6-18(25)7-11-20/h3-14H,15H2,1-2H3,(H,27,28)/b26-14-
InChIKeyPZDZXURBHHJQKD-WGARJPEWSA-N
XLogP4.21
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.34
LogP ≤ 54.21
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

[2-methoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4609095
[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6020753
[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
[2-ethoxy-4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6073325
[2-ethoxy-4-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3926582
[2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5458065
[4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate
CID 4631337
[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4197800
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4041679
[4-[(Z)-[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 6261178
[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 71950747

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?
The IUPAC name of [4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate (CID 6031801) is [4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)COc3ccc(Br)cc3)cc2OC)cc1.
What is the InChIKey of [4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?
The InChIKey is PZDZXURBHHJQKD-WGARJPEWSA-N. The full InChI is InChI=1S/C24H21BrN2O6/c1-30-19-8-4-17(5-9-19)24(29)33-21-12-3-16(13-22(21)31-2)14-26-27-23(28)15-32-20-10-6-18(25)7-11-20/h3-14H,15H2,1-2H3,(H,27,28)/b26-14-.
What are the key properties of [4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?
[4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate has a molecular weight of 513.34 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 6031801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).