butyl 3-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]benzoate

C25H32BrNO4 — CID 19201838

IUPACbutyl 3-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2Br)c1
InChIInChI=1S/C25H32BrNO4/c1-5-6-14-31-24(29)18-9-7-10-20(16-18)27-23(28)11-8-15-30-22-13-12-19(17-21(22)26)25(2,3)4/h7,9-10,12-13,16-17H,5-6,8,11,14-15H2,1-4H3,(H,27,28)
InChIKeyZSYYNDXLUPTBQR-UHFFFAOYSA-N
MW490.44 g/mol
LogP6.50
Rot. Bonds10

About butyl 3-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]benzoate

butyl 3-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]benzoate (PubChem CID 19201838) has the molecular formula C25H32BrNO4 and a molecular weight of 490.44 g/mol. Its IUPAC name is butyl 3-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 3-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]benzoate
PubChem CID19201838
Molecular FormulaC25H32BrNO4
Molecular Weight490.44 g/mol
Exact Mass489.15
IUPAC Namebutyl 3-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2Br)c1
InChIInChI=1S/C25H32BrNO4/c1-5-6-14-31-24(29)18-9-7-10-20(16-18)27-23(28)11-8-15-30-22-13-12-19(17-21(22)26)25(2,3)4/h7,9-10,12-13,16-17H,5-6,8,11,14-15H2,1-4H3,(H,27,28)
InChIKeyZSYYNDXLUPTBQR-UHFFFAOYSA-N
XLogP6.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.44
LogP ≤ 56.50
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

4-(2-bromo-4-tert-butylphenoxy)-N-phenylbutanamide
CID 19201486
butyl 3-[4-(2-methoxyphenoxy)butanoylamino]benzoate
CID 19180963
4-(2-bromo-4-tert-butylphenoxy)-N-(4-butylphenyl)butanamide
CID 19201575
butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate
CID 19173477
4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19201525
butyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate
CID 84549806
3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid
CID 54855870
methyl 3-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 19206221
4-(2-bromo-4-tert-butylphenoxy)-N-[4-[(2-cyanoacetyl)amino]phenyl]butanamide
CID 108922519
4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide
CID 19201307
4-(2-bromo-4-tert-butylphenoxy)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide
CID 108923977
butyl 3-[3-(3,4-dimethoxyphenyl)propanoylamino]benzoate
CID 19220656

Frequently Asked Questions

What is the IUPAC name of butyl 3-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]benzoate?
The IUPAC name of butyl 3-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]benzoate (CID 19201838) is butyl 3-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]benzoate.
What is the SMILES notation for butyl 3-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]benzoate?
The canonical SMILES for butyl 3-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]benzoate is CCCCOC(=O)c1cccc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2Br)c1.
What is the InChIKey of butyl 3-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]benzoate?
The InChIKey is ZSYYNDXLUPTBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrNO4/c1-5-6-14-31-24(29)18-9-7-10-20(16-18)27-23(28)11-8-15-30-22-13-12-19(17-21(22)26)25(2,3)4/h7,9-10,12-13,16-17H,5-6,8,11,14-15H2,1-4H3,(H,27,28).
What are the key properties of butyl 3-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]benzoate?
butyl 3-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]benzoate has a molecular weight of 490.44 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]benzoate is sourced from PubChem (CID 19201838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).