[2-ethoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 4-bromobenzoate

C21H23BrN2O5 — CID 3730694

IUPAC[2-ethoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCCOc1cc(C=NNC(=O)OC(C)(C)C)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H23BrN2O5/c1-5-27-18-12-14(13-23-24-20(26)29-21(2,3)4)6-11-17(18)28-19(25)15-7-9-16(22)10-8-15/h6-13H,5H2,1-4H3,(H,24,26)
InChIKeyRLMRQHWBIVDXPU-UHFFFAOYSA-N
MW463.33 g/mol
LogP4.93
Rot. Bonds6

About [2-ethoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 4-bromobenzoate

[2-ethoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 3730694) has the molecular formula C21H23BrN2O5 and a molecular weight of 463.33 g/mol. Its IUPAC name is [2-ethoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID3730694
Molecular FormulaC21H23BrN2O5
Molecular Weight463.33 g/mol
Exact Mass462.08
IUPAC Name[2-ethoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCCOc1cc(C=NNC(=O)OC(C)(C)C)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H23BrN2O5/c1-5-27-18-12-14(13-23-24-20(26)29-21(2,3)4)6-11-17(18)28-19(25)15-7-9-16(22)10-8-15/h6-13H,5H2,1-4H3,(H,24,26)
InChIKeyRLMRQHWBIVDXPU-UHFFFAOYSA-N
XLogP4.93
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 54.93
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

[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3865239
[2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6883130
[2-ethoxy-4-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3926582
[2-ethoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5202746
[2-ethoxy-4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5146803
[4-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-bromobenzoate
CID 39451112
tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate
CID 2439383
[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate
CID 6322365
[2-methoxy-4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] pyridine-4-carboxylate
CID 9074890
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate
CID 1002001
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4120449
[4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate
CID 4631337

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [2-ethoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 3730694) is [2-ethoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [2-ethoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [2-ethoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 4-bromobenzoate is CCOc1cc(C=NNC(=O)OC(C)(C)C)ccc1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-ethoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is RLMRQHWBIVDXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O5/c1-5-27-18-12-14(13-23-24-20(26)29-21(2,3)4)6-11-17(18)28-19(25)15-7-9-16(22)10-8-15/h6-13H,5H2,1-4H3,(H,24,26).
What are the key properties of [2-ethoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[2-ethoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 463.33 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 3730694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).