butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate

C21H24BrNO4 — CID 19175460

IUPACbutyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COc2c(C)cc(Br)cc2C)cc1
InChIInChI=1S/C21H24BrNO4/c1-4-5-10-26-21(25)16-6-8-18(9-7-16)23-19(24)13-27-20-14(2)11-17(22)12-15(20)3/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,23,24)
InChIKeyPFCXDPVQTXCKFL-UHFFFAOYSA-N
MW434.33 g/mol
LogP5.04
Rot. Bonds8

About butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate

butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate (PubChem CID 19175460) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
PubChem CID19175460
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Namebutyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COc2c(C)cc(Br)cc2C)cc1
InChIInChI=1S/C21H24BrNO4/c1-4-5-10-26-21(25)16-6-8-18(9-7-16)23-19(24)13-27-20-14(2)11-17(22)12-15(20)3/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,23,24)
InChIKeyPFCXDPVQTXCKFL-UHFFFAOYSA-N
XLogP5.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.33
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
CID 3337210
2-(4-bromo-2,6-dimethylphenoxy)-N-(4-pentoxyphenyl)acetamide
CID 19175449
propyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 3361154
4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N,N-dipropylbenzamide
CID 17196160
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
CID 19166259
ethyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932710
pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19169104
4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 17205058
butyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 7926958
hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate
CID 19170367
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796041

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate (CID 19175460) is butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)COc2c(C)cc(Br)cc2C)cc1.
What is the InChIKey of butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate?
The InChIKey is PFCXDPVQTXCKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-4-5-10-26-21(25)16-6-8-18(9-7-16)23-19(24)13-27-20-14(2)11-17(22)12-15(20)3/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,23,24).
What are the key properties of butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate?
butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate has a molecular weight of 434.33 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 19175460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).