N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide

C16H12Br4N2O5 — CID 135479543

IUPACN-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide
SMILESCOc1cc(Br)cc(Br)c1OCC(=O)N/N=C/c1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C16H12Br4N2O5/c1-26-11-4-8(17)3-9(18)16(11)27-6-12(24)22-21-5-7-2-10(23)15(25)14(20)13(7)19/h2-5,23,25H,6H2,1H3,(H,22,24)/b21-5+
InChIKeyBPEHGGQFLCIELF-IGCPIRJNSA-N
MW631.90 g/mol
LogP4.69
Rot. Bonds6

About N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide

N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide (PubChem CID 135479543) has the molecular formula C16H12Br4N2O5 and a molecular weight of 631.90 g/mol. Its IUPAC name is N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide
PubChem CID135479543
Molecular FormulaC16H12Br4N2O5
Molecular Weight631.90 g/mol
Exact Mass627.75
IUPAC NameN-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide
SMILESCOc1cc(Br)cc(Br)c1OCC(=O)N/N=C/c1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C16H12Br4N2O5/c1-26-11-4-8(17)3-9(18)16(11)27-6-12(24)22-21-5-7-2-10(23)15(25)14(20)13(7)19/h2-5,23,25H,6H2,1H3,(H,22,24)/b21-5+
InChIKeyBPEHGGQFLCIELF-IGCPIRJNSA-N
XLogP4.69
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.90
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide
CID 135479546
2-(2,4-dibromo-6-methoxyphenoxy)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 136749314
2-(2,4-dibromo-6-methoxyphenoxy)-N-methylacetamide;3,4-dibromo-5-(2-methylprop-1-enyl)benzene-1,2-diol
CID 143034312
2-(4-bromo-2-methoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 1246272
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 135504212
2-[(Z)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6109313
2-(2,4-dibromo-6-methoxyphenoxy)-N-[(3-iodophenyl)methylideneamino]acetamide
CID 4027319
2-(3-bromophenoxy)-N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]acetamide
CID 135715886
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 135941996
2-[2,4-dibromo-6-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6300600
[2-benzoyloxy-4-[(E)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 171980794
2-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136791869

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide?
The IUPAC name of N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide (CID 135479543) is N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide?
The canonical SMILES for N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide is COc1cc(Br)cc(Br)c1OCC(=O)N/N=C/c1cc(O)c(O)c(Br)c1Br.
What is the InChIKey of N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide?
The InChIKey is BPEHGGQFLCIELF-IGCPIRJNSA-N. The full InChI is InChI=1S/C16H12Br4N2O5/c1-26-11-4-8(17)3-9(18)16(11)27-6-12(24)22-21-5-7-2-10(23)15(25)14(20)13(7)19/h2-5,23,25H,6H2,1H3,(H,22,24)/b21-5+.
What are the key properties of N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide?
N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide has a molecular weight of 631.90 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide is sourced from PubChem (CID 135479543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).