2-methyl-3-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoate

C16H11Br3NO4- — CID 6959438

IUPAC2-methyl-3-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoate
SMILESCc1c(NC(=O)COc2c(Br)cc(Br)cc2Br)cccc1C(=O)[O-]
InChIInChI=1S/C16H12Br3NO4/c1-8-10(16(22)23)3-2-4-13(8)20-14(21)7-24-15-11(18)5-9(17)6-12(15)19/h2-6H,7H2,1H3,(H,20,21)(H,22,23)/p-1
InChIKeySEIKTRTUCNCKAB-UHFFFAOYSA-M
MW520.98 g/mol
LogP3.66
Rot. Bonds5

About 2-methyl-3-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoate

2-methyl-3-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoate (PubChem CID 6959438) has the molecular formula C16H11Br3NO4- and a molecular weight of 520.98 g/mol. Its IUPAC name is 2-methyl-3-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Name2-methyl-3-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoate
PubChem CID6959438
Molecular FormulaC16H11Br3NO4-
Molecular Weight520.98 g/mol
Exact Mass517.82
IUPAC Name2-methyl-3-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoate
SMILESCc1c(NC(=O)COc2c(Br)cc(Br)cc2Br)cccc1C(=O)[O-]
InChIInChI=1S/C16H12Br3NO4/c1-8-10(16(22)23)3-2-4-13(8)20-14(21)7-24-15-11(18)5-9(17)6-12(15)19/h2-6H,7H2,1H3,(H,20,21)(H,22,23)/p-1
InChIKeySEIKTRTUCNCKAB-UHFFFAOYSA-M
XLogP3.66
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.98
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dibromo-6-formylphenoxy)-N-(2,3-dimethylphenyl)acetamide
CID 126272908
N-(2-bromophenyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3249849
3-[[2-(4-tert-butylphenoxy)acetyl]amino]-2-methylbenzoate
CID 6957833
N-(4-bromo-2-methylphenyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3489380
4-[[2-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoyl]amino]benzoic acid
CID 17296347
2-(2,4-dibromo-6-methylphenoxy)-N-(2-phenylmethoxyphenyl)acetamide
CID 17093492
2-(2-acetyl-4,6-dibromophenoxy)-N-(2-methoxyphenyl)acetamide
CID 2109479
N-(2-acetylphenyl)-2-(4-bromo-2-chloro-6-methylphenoxy)acetamide
CID 7233534
N-butan-2-yl-2-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzamide
CID 17151209
N-(4-anilinophenyl)-2-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzamide
CID 4942018
2-[[2-(3-methylphenoxy)acetyl]amino]benzoate
CID 7035586
2-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
CID 17186649

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoate?
The IUPAC name of 2-methyl-3-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoate (CID 6959438) is 2-methyl-3-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoate.
What is the SMILES notation for 2-methyl-3-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoate?
The canonical SMILES for 2-methyl-3-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoate is Cc1c(NC(=O)COc2c(Br)cc(Br)cc2Br)cccc1C(=O)[O-].
What is the InChIKey of 2-methyl-3-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoate?
The InChIKey is SEIKTRTUCNCKAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12Br3NO4/c1-8-10(16(22)23)3-2-4-13(8)20-14(21)7-24-15-11(18)5-9(17)6-12(15)19/h2-6H,7H2,1H3,(H,20,21)(H,22,23)/p-1.
What are the key properties of 2-methyl-3-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoate?
2-methyl-3-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoate has a molecular weight of 520.98 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 6959438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).