(2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate

C21H25BrO3 — CID 19184287

IUPAC(2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate
SMILESCc1ccc(OC(=O)CCCOc2ccc(C(C)(C)C)cc2)c(Br)c1
InChIInChI=1S/C21H25BrO3/c1-15-7-12-19(18(22)14-15)25-20(23)6-5-13-24-17-10-8-16(9-11-17)21(2,3)4/h7-12,14H,5-6,13H2,1-4H3
InChIKeyDEDFJAMJLULEED-UHFFFAOYSA-N
MW405.33 g/mol
LogP5.82
Rot. Bonds6

About (2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate

(2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate (PubChem CID 19184287) has the molecular formula C21H25BrO3 and a molecular weight of 405.33 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate
PubChem CID19184287
Molecular FormulaC21H25BrO3
Molecular Weight405.33 g/mol
Exact Mass404.10
IUPAC Name(2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate
SMILESCc1ccc(OC(=O)CCCOc2ccc(C(C)(C)C)cc2)c(Br)c1
InChIInChI=1S/C21H25BrO3/c1-15-7-12-19(18(22)14-15)25-20(23)6-5-13-24-17-10-8-16(9-11-17)21(2,3)4/h7-12,14H,5-6,13H2,1-4H3
InChIKeyDEDFJAMJLULEED-UHFFFAOYSA-N
XLogP5.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.33
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-tert-butylphenyl) 2-(4-methylphenoxy)acetate
CID 4024202
(2-bromo-4-methylphenyl) 4-(2-bromo-4-propan-2-ylphenoxy)butanoate
CID 19206397
(4-bromophenyl) 4-(4-methylphenoxy)butanoate
CID 19184274
(2-bromo-4-methylphenyl) butanoate
CID 19184226
(2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19179152
(2-bromo-4-methylphenyl) 2-phenoxyacetate
CID 19178939
(4-phenylmethoxyphenyl) 4-(4-tert-butylphenoxy)butanoate
CID 19184489
(2-bromo-4-methylphenyl) 4-hexoxybenzoate
CID 23011402
(4-tert-butylphenyl) 4-chlorobutanoate
CID 54792710
(4-bromophenyl) 4-(4-bromophenoxy)butanoate
CID 14661638
4-(4-tert-butylphenoxy)butanamide
CID 82041345
(3,4-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
CID 2072155

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate?
The IUPAC name of (2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate (CID 19184287) is (2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate.
What is the SMILES notation for (2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate?
The canonical SMILES for (2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate is Cc1ccc(OC(=O)CCCOc2ccc(C(C)(C)C)cc2)c(Br)c1.
What is the InChIKey of (2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate?
The InChIKey is DEDFJAMJLULEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrO3/c1-15-7-12-19(18(22)14-15)25-20(23)6-5-13-24-17-10-8-16(9-11-17)21(2,3)4/h7-12,14H,5-6,13H2,1-4H3.
What are the key properties of (2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate?
(2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate has a molecular weight of 405.33 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate is sourced from PubChem (CID 19184287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).