2-(2-bromo-4-methylphenoxy)-N-[(Z)-(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylideneamino]acetamide

C17H15Br3N2O4 — CID 136791238

IUPAC2-(2-bromo-4-methylphenoxy)-N-[(Z)-(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)N/N=C\c2c(C)c(Br)c(O)c(Br)c2O)c(Br)c1
InChIInChI=1S/C17H15Br3N2O4/c1-8-3-4-12(11(18)5-8)26-7-13(23)22-21-6-10-9(2)14(19)17(25)15(20)16(10)24/h3-6,24-25H,7H2,1-2H3,(H,22,23)/b21-6-
InChIKeyMHNTXCJXEYLHCW-MPUCSWFWSA-N
MW551.03 g/mol
LogP4.53
Rot. Bonds5

About 2-(2-bromo-4-methylphenoxy)-N-[(Z)-(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylideneamino]acetamide

2-(2-bromo-4-methylphenoxy)-N-[(Z)-(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylideneamino]acetamide (PubChem CID 136791238) has the molecular formula C17H15Br3N2O4 and a molecular weight of 551.03 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-[(Z)-(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-[(Z)-(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylideneamino]acetamide
PubChem CID136791238
Molecular FormulaC17H15Br3N2O4
Molecular Weight551.03 g/mol
Exact Mass547.86
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-[(Z)-(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)N/N=C\c2c(C)c(Br)c(O)c(Br)c2O)c(Br)c1
InChIInChI=1S/C17H15Br3N2O4/c1-8-3-4-12(11(18)5-8)26-7-13(23)22-21-6-10-9(2)14(19)17(25)15(20)16(10)24/h3-6,24-25H,7H2,1-2H3,(H,22,23)/b21-6-
InChIKeyMHNTXCJXEYLHCW-MPUCSWFWSA-N
XLogP4.53
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.03
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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

2-(2-bromo-4-methylphenoxy)-N-[[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 5087700
2-(2-bromo-4-methylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 135560356
2-(2-bromo-4-methylphenoxy)-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 19173271
2-(2-bromo-4-methylphenoxy)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 594133
2-(2-bromo-4-methylphenoxy)-N-[(Z)-furan-2-ylmethylideneamino]acetamide
CID 5377482
2-(2-bromo-4-methylphenoxy)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6875539
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
2-(2,4-dibromophenoxy)-N-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]acetamide
CID 5205408
2-(2,3-dimethylphenoxy)-N-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]acetamide
CID 71950391
2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6058613
2-(2-bromo-4-methylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
CID 135582305
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-(2-bromo-4-methylphenoxy)acetamide
CID 3533419

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[(Z)-(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[(Z)-(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylideneamino]acetamide (CID 136791238) is 2-(2-bromo-4-methylphenoxy)-N-[(Z)-(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-[(Z)-(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-[(Z)-(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylideneamino]acetamide is Cc1ccc(OCC(=O)N/N=C\c2c(C)c(Br)c(O)c(Br)c2O)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-[(Z)-(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylideneamino]acetamide?
The InChIKey is MHNTXCJXEYLHCW-MPUCSWFWSA-N. The full InChI is InChI=1S/C17H15Br3N2O4/c1-8-3-4-12(11(18)5-8)26-7-13(23)22-21-6-10-9(2)14(19)17(25)15(20)16(10)24/h3-6,24-25H,7H2,1-2H3,(H,22,23)/b21-6-.
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-[(Z)-(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylideneamino]acetamide?
2-(2-bromo-4-methylphenoxy)-N-[(Z)-(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylideneamino]acetamide has a molecular weight of 551.03 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-[(Z)-(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136791238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).