propyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate

C21H24BrNO4 — CID 19201851

IUPACpropyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CCCOc2ccc(C)cc2Br)cc1
InChIInChI=1S/C21H24BrNO4/c1-3-12-27-21(25)16-7-9-17(10-8-16)23-20(24)5-4-13-26-19-11-6-15(2)14-18(19)22/h6-11,14H,3-5,12-13H2,1-2H3,(H,23,24)
InChIKeyJAGXUYDNFRSCJW-UHFFFAOYSA-N
MW434.33 g/mol
LogP5.12
Rot. Bonds9

About propyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate

propyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate (PubChem CID 19201851) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is propyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate
PubChem CID19201851
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Namepropyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CCCOc2ccc(C)cc2Br)cc1
InChIInChI=1S/C21H24BrNO4/c1-3-12-27-21(25)16-7-9-17(10-8-16)23-20(24)5-4-13-26-19-11-6-15(2)14-18(19)22/h6-11,14H,3-5,12-13H2,1-2H3,(H,23,24)
InChIKeyJAGXUYDNFRSCJW-UHFFFAOYSA-N
XLogP5.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.33
LogP ≤ 55.12
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

hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate
CID 19170367
hexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate
CID 19177713
4-(2-bromo-4-methylphenoxy)-N-(4-iodophenyl)butanamide
CID 19202098
4-(2-bromo-4-methylphenoxy)-N-[4-(diethylamino)phenyl]butanamide
CID 19202635
4-(2-bromo-4-methylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 19201751
propyl 4-(5-chloropentanoylamino)benzoate
CID 43167866
propyl 4-[3-(4-methylphenoxy)propanoylamino]benzoate
CID 108802763
propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate
CID 17189488
4-(2-bromo-4-methylphenoxy)-N-(3-methoxyphenyl)butanamide
CID 19201641
pentyl 4-[4-(2-methylphenoxy)butanoylamino]benzoate
CID 19173316
4-(2-bromo-4-methylphenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 19202702
4-(2-bromo-4-methylphenoxy)-N-pentylbutanamide
CID 19201308

Frequently Asked Questions

What is the IUPAC name of propyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate?
The IUPAC name of propyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate (CID 19201851) is propyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate.
What is the SMILES notation for propyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate?
The canonical SMILES for propyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate is CCCOC(=O)c1ccc(NC(=O)CCCOc2ccc(C)cc2Br)cc1.
What is the InChIKey of propyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate?
The InChIKey is JAGXUYDNFRSCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-3-12-27-21(25)16-7-9-17(10-8-16)23-20(24)5-4-13-26-19-11-6-15(2)14-18(19)22/h6-11,14H,3-5,12-13H2,1-2H3,(H,23,24).
What are the key properties of propyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate?
propyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate has a molecular weight of 434.33 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate is sourced from PubChem (CID 19201851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).