phenyl 4-(2-bromo-4-propan-2-ylphenoxy)butanoate

C19H21BrO3 — CID 19206375

IUPACphenyl 4-(2-bromo-4-propan-2-ylphenoxy)butanoate
SMILESCC(C)c1ccc(OCCCC(=O)Oc2ccccc2)c(Br)c1
InChIInChI=1S/C19H21BrO3/c1-14(2)15-10-11-18(17(20)13-15)22-12-6-9-19(21)23-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14H,6,9,12H2,1-2H3
InChIKeyDBMFDULDKAVTAJ-UHFFFAOYSA-N
MW377.28 g/mol
LogP5.34
Rot. Bonds7

About phenyl 4-(2-bromo-4-propan-2-ylphenoxy)butanoate

phenyl 4-(2-bromo-4-propan-2-ylphenoxy)butanoate (PubChem CID 19206375) has the molecular formula C19H21BrO3 and a molecular weight of 377.28 g/mol. Its IUPAC name is phenyl 4-(2-bromo-4-propan-2-ylphenoxy)butanoate.

Molecular Properties

Compound Namephenyl 4-(2-bromo-4-propan-2-ylphenoxy)butanoate
PubChem CID19206375
Molecular FormulaC19H21BrO3
Molecular Weight377.28 g/mol
Exact Mass376.07
IUPAC Namephenyl 4-(2-bromo-4-propan-2-ylphenoxy)butanoate
SMILESCC(C)c1ccc(OCCCC(=O)Oc2ccccc2)c(Br)c1
InChIInChI=1S/C19H21BrO3/c1-14(2)15-10-11-18(17(20)13-15)22-12-6-9-19(21)23-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14H,6,9,12H2,1-2H3
InChIKeyDBMFDULDKAVTAJ-UHFFFAOYSA-N
XLogP5.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.28
LogP ≤ 55.34
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-methylphenyl) 4-(2-bromo-4-propan-2-ylphenoxy)butanoate
CID 19206397
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 4-(2-bromo-4-propan-2-ylphenoxy)butanoate
CID 19206420
N-(2-bromophenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide
CID 19206365
4-(2-bromo-4-propan-2-ylphenoxy)-N-butan-2-ylbutanamide
CID 19206333
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methoxyphenyl)butanamide
CID 19206206
(4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate
CID 5208741
4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,5-dichlorophenyl)butanamide
CID 19206246
4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide
CID 19206243
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 19206271
4-(2-bromo-4-propan-2-ylphenoxy)-N-(2-methyl-6-propan-2-ylphenyl)butanamide
CID 19206202
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-pentoxyphenyl)butanamide
CID 19206216
methyl 3-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 19206221

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(2-bromo-4-propan-2-ylphenoxy)butanoate?
The IUPAC name of phenyl 4-(2-bromo-4-propan-2-ylphenoxy)butanoate (CID 19206375) is phenyl 4-(2-bromo-4-propan-2-ylphenoxy)butanoate.
What is the SMILES notation for phenyl 4-(2-bromo-4-propan-2-ylphenoxy)butanoate?
The canonical SMILES for phenyl 4-(2-bromo-4-propan-2-ylphenoxy)butanoate is CC(C)c1ccc(OCCCC(=O)Oc2ccccc2)c(Br)c1.
What is the InChIKey of phenyl 4-(2-bromo-4-propan-2-ylphenoxy)butanoate?
The InChIKey is DBMFDULDKAVTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO3/c1-14(2)15-10-11-18(17(20)13-15)22-12-6-9-19(21)23-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14H,6,9,12H2,1-2H3.
What are the key properties of phenyl 4-(2-bromo-4-propan-2-ylphenoxy)butanoate?
phenyl 4-(2-bromo-4-propan-2-ylphenoxy)butanoate has a molecular weight of 377.28 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(2-bromo-4-propan-2-ylphenoxy)butanoate is sourced from PubChem (CID 19206375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).