2-(2,4-dibromo-6-methoxyphenoxy)-N-methylacetamide;3,4-dibromo-5-(2-methylprop-1-enyl)benzene-1,2-diol

C20H21Br4NO5 — CID 143034312

IUPAC2-(2,4-dibromo-6-methoxyphenoxy)-N-methylacetamide;3,4-dibromo-5-(2-methylprop-1-enyl)benzene-1,2-diol
SMILESCC(C)=Cc1cc(O)c(O)c(Br)c1Br.CNC(=O)COc1c(Br)cc(Br)cc1OC
InChIInChI=1S/C10H11Br2NO3.C10H10Br2O2/c1-13-9(14)5-16-10-7(12)3-6(11)4-8(10)15-2;1-5(2)3-6-4-7(13)10(14)9(12)8(6)11/h3-4H,5H2,1-2H3,(H,13,14);3-4,13-14H,1-2H3
InChIKeyFIPUTEUXDOHPBS-UHFFFAOYSA-N
MW675.01 g/mol
LogP6.39
Rot. Bonds5

About 2-(2,4-dibromo-6-methoxyphenoxy)-N-methylacetamide;3,4-dibromo-5-(2-methylprop-1-enyl)benzene-1,2-diol

2-(2,4-dibromo-6-methoxyphenoxy)-N-methylacetamide;3,4-dibromo-5-(2-methylprop-1-enyl)benzene-1,2-diol (PubChem CID 143034312) has the molecular formula C20H21Br4NO5 and a molecular weight of 675.01 g/mol. Its IUPAC name is 2-(2,4-dibromo-6-methoxyphenoxy)-N-methylacetamide;3,4-dibromo-5-(2-methylprop-1-enyl)benzene-1,2-diol.

Molecular Properties

Compound Name2-(2,4-dibromo-6-methoxyphenoxy)-N-methylacetamide;3,4-dibromo-5-(2-methylprop-1-enyl)benzene-1,2-diol
PubChem CID143034312
Molecular FormulaC20H21Br4NO5
Molecular Weight675.01 g/mol
Exact Mass670.82
IUPAC Name2-(2,4-dibromo-6-methoxyphenoxy)-N-methylacetamide;3,4-dibromo-5-(2-methylprop-1-enyl)benzene-1,2-diol
SMILESCC(C)=Cc1cc(O)c(O)c(Br)c1Br.CNC(=O)COc1c(Br)cc(Br)cc1OC
InChIInChI=1S/C10H11Br2NO3.C10H10Br2O2/c1-13-9(14)5-16-10-7(12)3-6(11)4-8(10)15-2;1-5(2)3-6-4-7(13)10(14)9(12)8(6)11/h3-4H,5H2,1-2H3,(H,13,14);3-4,13-14H,1-2H3
InChIKeyFIPUTEUXDOHPBS-UHFFFAOYSA-N
XLogP6.39
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.01
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide
CID 135479543
N-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide
CID 135479546
2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 43622304
2-(2,4-dibromo-6-methoxyphenoxy)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 136749314
2-[2-bromo-4-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-methylacetamide
CID 63056313
2-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]-N-methylacetamide
CID 43622417
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylacetamide
CID 7568725
[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634729
2-(4-bromo-2-methoxyphenoxy)-N'-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]acetohydrazide
CID 143030488
2-(4-bromo-2-methoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 1246272
2-(2,4-dibromo-6-methoxyphenoxy)-N-[(3-iodophenyl)methylideneamino]acetamide
CID 4027319
N-[(E)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 44615960

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromo-6-methoxyphenoxy)-N-methylacetamide;3,4-dibromo-5-(2-methylprop-1-enyl)benzene-1,2-diol?
The IUPAC name of 2-(2,4-dibromo-6-methoxyphenoxy)-N-methylacetamide;3,4-dibromo-5-(2-methylprop-1-enyl)benzene-1,2-diol (CID 143034312) is 2-(2,4-dibromo-6-methoxyphenoxy)-N-methylacetamide;3,4-dibromo-5-(2-methylprop-1-enyl)benzene-1,2-diol.
What is the SMILES notation for 2-(2,4-dibromo-6-methoxyphenoxy)-N-methylacetamide;3,4-dibromo-5-(2-methylprop-1-enyl)benzene-1,2-diol?
The canonical SMILES for 2-(2,4-dibromo-6-methoxyphenoxy)-N-methylacetamide;3,4-dibromo-5-(2-methylprop-1-enyl)benzene-1,2-diol is CC(C)=Cc1cc(O)c(O)c(Br)c1Br.CNC(=O)COc1c(Br)cc(Br)cc1OC.
What is the InChIKey of 2-(2,4-dibromo-6-methoxyphenoxy)-N-methylacetamide;3,4-dibromo-5-(2-methylprop-1-enyl)benzene-1,2-diol?
The InChIKey is FIPUTEUXDOHPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2NO3.C10H10Br2O2/c1-13-9(14)5-16-10-7(12)3-6(11)4-8(10)15-2;1-5(2)3-6-4-7(13)10(14)9(12)8(6)11/h3-4H,5H2,1-2H3,(H,13,14);3-4,13-14H,1-2H3.
What are the key properties of 2-(2,4-dibromo-6-methoxyphenoxy)-N-methylacetamide;3,4-dibromo-5-(2-methylprop-1-enyl)benzene-1,2-diol?
2-(2,4-dibromo-6-methoxyphenoxy)-N-methylacetamide;3,4-dibromo-5-(2-methylprop-1-enyl)benzene-1,2-diol has a molecular weight of 675.01 g/mol, XLogP of 6.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromo-6-methoxyphenoxy)-N-methylacetamide;3,4-dibromo-5-(2-methylprop-1-enyl)benzene-1,2-diol is sourced from PubChem (CID 143034312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).