methyl 8-[(2E)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoate

C17H23BrN2O5 — CID 135760174

IUPACmethyl 8-[(2E)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N/N=C/c1cc(OC)c(O)cc1Br
InChIInChI=1S/C17H23BrN2O5/c1-24-15-9-12(13(18)10-14(15)21)11-19-20-16(22)7-5-3-4-6-8-17(23)25-2/h9-11,21H,3-8H2,1-2H3,(H,20,22)/b19-11+
InChIKeyAGVXLNROBTURGS-YBFXNURJSA-N
MW415.28 g/mol
LogP3.13
Rot. Bonds10

About methyl 8-[(2E)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoate

methyl 8-[(2E)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoate (PubChem CID 135760174) has the molecular formula C17H23BrN2O5 and a molecular weight of 415.28 g/mol. Its IUPAC name is methyl 8-[(2E)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[(2E)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoate
PubChem CID135760174
Molecular FormulaC17H23BrN2O5
Molecular Weight415.28 g/mol
Exact Mass414.08
IUPAC Namemethyl 8-[(2E)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N/N=C/c1cc(OC)c(O)cc1Br
InChIInChI=1S/C17H23BrN2O5/c1-24-15-9-12(13(18)10-14(15)21)11-19-20-16(22)7-5-3-4-6-8-17(23)25-2/h9-11,21H,3-8H2,1-2H3,(H,20,22)/b19-11+
InChIKeyAGVXLNROBTURGS-YBFXNURJSA-N
XLogP3.13
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(2E)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoate?
The IUPAC name of methyl 8-[(2E)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoate (CID 135760174) is methyl 8-[(2E)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[(2E)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoate?
The canonical SMILES for methyl 8-[(2E)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoate is COC(=O)CCCCCCC(=O)N/N=C/c1cc(OC)c(O)cc1Br.
What is the InChIKey of methyl 8-[(2E)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoate?
The InChIKey is AGVXLNROBTURGS-YBFXNURJSA-N. The full InChI is InChI=1S/C17H23BrN2O5/c1-24-15-9-12(13(18)10-14(15)21)11-19-20-16(22)7-5-3-4-6-8-17(23)25-2/h9-11,21H,3-8H2,1-2H3,(H,20,22)/b19-11+.
What are the key properties of methyl 8-[(2E)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoate?
methyl 8-[(2E)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoate has a molecular weight of 415.28 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(2E)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoate is sourced from PubChem (CID 135760174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).