3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate

C20H21Br2NO4 — CID 19168857

IUPAC3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate
SMILESCC(C)CCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2Br)cc1
InChIInChI=1S/C20H21Br2NO4/c1-13(2)9-10-26-20(25)14-3-6-16(7-4-14)23-19(24)12-27-18-8-5-15(21)11-17(18)22/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,24)
InChIKeyDVSZIYYTXIVLBY-UHFFFAOYSA-N
MW499.20 g/mol
LogP5.43
Rot. Bonds8

About 3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate

3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate (PubChem CID 19168857) has the molecular formula C20H21Br2NO4 and a molecular weight of 499.20 g/mol. Its IUPAC name is 3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Name3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate
PubChem CID19168857
Molecular FormulaC20H21Br2NO4
Molecular Weight499.20 g/mol
Exact Mass496.98
IUPAC Name3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate
SMILESCC(C)CCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2Br)cc1
InChIInChI=1S/C20H21Br2NO4/c1-13(2)9-10-26-20(25)14-3-6-16(7-4-14)23-19(24)12-27-18-8-5-15(21)11-17(18)22/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,24)
InChIKeyDVSZIYYTXIVLBY-UHFFFAOYSA-N
XLogP5.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.20
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl 4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]benzoate
CID 19201826
3-methylbutyl 4-[[2-(2-chlorophenoxy)acetyl]amino]benzoate
CID 985948
2-(2,4-dibromophenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 2788023
propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate
CID 17189488
3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793284
3-bromo-N-(4-bromophenyl)-4-(3-methylbutoxy)benzamide
CID 17339332
3-methylbutyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 19169490
hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate
CID 19170367
ethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate
CID 5254135
4-[[2-(2,4-dibromophenoxy)acetyl]amino]-N-propylbenzamide
CID 17218745
ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate
CID 2627574
2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55453302

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate?
The IUPAC name of 3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate (CID 19168857) is 3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate.
What is the SMILES notation for 3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate?
The canonical SMILES for 3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate is CC(C)CCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2Br)cc1.
What is the InChIKey of 3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate?
The InChIKey is DVSZIYYTXIVLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br2NO4/c1-13(2)9-10-26-20(25)14-3-6-16(7-4-14)23-19(24)12-27-18-8-5-15(21)11-17(18)22/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,24).
What are the key properties of 3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate?
3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate has a molecular weight of 499.20 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 19168857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).