2-(4-bromo-2-methoxyphenoxy)-N'-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]acetohydrazide

C16H15Br3N2O5 — CID 143030488

IUPAC2-(4-bromo-2-methoxyphenoxy)-N'-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]acetohydrazide
SMILESCOc1cc(Br)ccc1OCC(=O)NNCc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C16H15Br3N2O5/c1-25-12-5-9(17)2-3-11(12)26-7-13(23)21-20-6-8-4-10(22)16(24)15(19)14(8)18/h2-5,20,22,24H,6-7H2,1H3,(H,21,23)
InChIKeyQTLPTSMPWWWYBA-UHFFFAOYSA-N
MW555.02 g/mol
LogP3.59
Rot. Bonds7

About 2-(4-bromo-2-methoxyphenoxy)-N'-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]acetohydrazide

2-(4-bromo-2-methoxyphenoxy)-N'-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]acetohydrazide (PubChem CID 143030488) has the molecular formula C16H15Br3N2O5 and a molecular weight of 555.02 g/mol. Its IUPAC name is 2-(4-bromo-2-methoxyphenoxy)-N'-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]acetohydrazide.

Molecular Properties

Compound Name2-(4-bromo-2-methoxyphenoxy)-N'-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]acetohydrazide
PubChem CID143030488
Molecular FormulaC16H15Br3N2O5
Molecular Weight555.02 g/mol
Exact Mass551.85
IUPAC Name2-(4-bromo-2-methoxyphenoxy)-N'-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]acetohydrazide
SMILESCOc1cc(Br)ccc1OCC(=O)NNCc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C16H15Br3N2O5/c1-25-12-5-9(17)2-3-11(12)26-7-13(23)21-20-6-8-4-10(22)16(24)15(19)14(8)18/h2-5,20,22,24H,6-7H2,1H3,(H,21,23)
InChIKeyQTLPTSMPWWWYBA-UHFFFAOYSA-N
XLogP3.59
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.02
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 2-(4-bromo-2-methoxyphenoxy)-N'-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]acetohydrazide?
The IUPAC name of 2-(4-bromo-2-methoxyphenoxy)-N'-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]acetohydrazide (CID 143030488) is 2-(4-bromo-2-methoxyphenoxy)-N'-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]acetohydrazide.
What is the SMILES notation for 2-(4-bromo-2-methoxyphenoxy)-N'-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]acetohydrazide?
The canonical SMILES for 2-(4-bromo-2-methoxyphenoxy)-N'-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]acetohydrazide is COc1cc(Br)ccc1OCC(=O)NNCc1cc(O)c(O)c(Br)c1Br.
What is the InChIKey of 2-(4-bromo-2-methoxyphenoxy)-N'-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]acetohydrazide?
The InChIKey is QTLPTSMPWWWYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br3N2O5/c1-25-12-5-9(17)2-3-11(12)26-7-13(23)21-20-6-8-4-10(22)16(24)15(19)14(8)18/h2-5,20,22,24H,6-7H2,1H3,(H,21,23).
What are the key properties of 2-(4-bromo-2-methoxyphenoxy)-N'-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]acetohydrazide?
2-(4-bromo-2-methoxyphenoxy)-N'-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]acetohydrazide has a molecular weight of 555.02 g/mol, XLogP of 3.59, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methoxyphenoxy)-N'-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]acetohydrazide is sourced from PubChem (CID 143030488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).