[2-ethoxy-4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C32H37BrN2O5 — CID 5146803

IUPAC[2-ethoxy-4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCCOc1cc(C=NNC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C32H37BrN2O5/c1-7-38-28-18-22(8-17-27(28)40-30(37)23-9-13-25(33)14-10-23)19-34-35-29(36)20-39-26-15-11-24(12-16-26)32(5,6)21-31(2,3)4/h8-19H,7,20-21H2,1-6H3,(H,35,36)
InChIKeyUMFJCFIFVQRQFP-UHFFFAOYSA-N
MW609.56 g/mol
LogP7.31
Rot. Bonds11

About [2-ethoxy-4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[2-ethoxy-4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 5146803) has the molecular formula C32H37BrN2O5 and a molecular weight of 609.56 g/mol. Its IUPAC name is [2-ethoxy-4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID5146803
Molecular FormulaC32H37BrN2O5
Molecular Weight609.56 g/mol
Exact Mass608.19
IUPAC Name[2-ethoxy-4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCCOc1cc(C=NNC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C32H37BrN2O5/c1-7-38-28-18-22(8-17-27(28)40-30(37)23-9-13-25(33)14-10-23)19-34-35-29(36)20-39-26-15-11-24(12-16-26)32(5,6)21-31(2,3)4/h8-19H,7,20-21H2,1-6H3,(H,35,36)
InChIKeyUMFJCFIFVQRQFP-UHFFFAOYSA-N
XLogP7.31
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.56
LogP ≤ 57.31
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-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3926582
[4-bromo-2-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6155079
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3865239
[2-ethoxy-4-[[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4179543
[2-ethoxy-4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6073325
[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate
CID 6322365
[4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6031801
[2-ethoxy-4-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6115104
[2-ethoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5202746
[2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3628557
[2-ethoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3730694
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 4600764

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [2-ethoxy-4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 5146803) is [2-ethoxy-4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [2-ethoxy-4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [2-ethoxy-4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is CCOc1cc(C=NNC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)ccc1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-ethoxy-4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is UMFJCFIFVQRQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BrN2O5/c1-7-38-28-18-22(8-17-27(28)40-30(37)23-9-13-25(33)14-10-23)19-34-35-29(36)20-39-26-15-11-24(12-16-26)32(5,6)21-31(2,3)4/h8-19H,7,20-21H2,1-6H3,(H,35,36).
What are the key properties of [2-ethoxy-4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[2-ethoxy-4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 609.56 g/mol, XLogP of 7.31, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 5146803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).