(4-bromophenyl) 4-(4-methylphenoxy)butanoate

C17H17BrO3 — CID 19184274

IUPAC(4-bromophenyl) 4-(4-methylphenoxy)butanoate
SMILESCc1ccc(OCCCC(=O)Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H17BrO3/c1-13-4-8-15(9-5-13)20-12-2-3-17(19)21-16-10-6-14(18)7-11-16/h4-11H,2-3,12H2,1H3
InChIKeyIIBUWDBHVAUDBU-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.52
Rot. Bonds6

About (4-bromophenyl) 4-(4-methylphenoxy)butanoate

(4-bromophenyl) 4-(4-methylphenoxy)butanoate (PubChem CID 19184274) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is (4-bromophenyl) 4-(4-methylphenoxy)butanoate.

Molecular Properties

Compound Name(4-bromophenyl) 4-(4-methylphenoxy)butanoate
PubChem CID19184274
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name(4-bromophenyl) 4-(4-methylphenoxy)butanoate
SMILESCc1ccc(OCCCC(=O)Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H17BrO3/c1-13-4-8-15(9-5-13)20-12-2-3-17(19)21-16-10-6-14(18)7-11-16/h4-11H,2-3,12H2,1H3
InChIKeyIIBUWDBHVAUDBU-UHFFFAOYSA-N
XLogP4.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.52
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

(4-bromophenyl) 4-(4-bromophenoxy)butanoate
CID 14661638
bis(4-methylphenyl) hexanedioate
CID 521615
bis(4-methylphenyl) butanedioate
CID 14740597
(2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate
CID 19184287
4-O-(4-bromophenyl) 1-O-propyl butanedioate
CID 91702581
[4-(4-methylphenyl)phenyl] 4-hydroxybutanoate
CID 139518674
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate
CID 19176404
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
4-O-(4-bromophenyl) 1-O-hexyl butanedioate
CID 91701472
4-O-[4-(4-bromophenoxy)-4-oxobutyl] 1-O-methyl (Z)-but-2-enedioate
CID 69127376
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
ethyl 3-[4-(4-bromophenyl)phenoxy]propanoate
CID 43365328

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 4-(4-methylphenoxy)butanoate?
The IUPAC name of (4-bromophenyl) 4-(4-methylphenoxy)butanoate (CID 19184274) is (4-bromophenyl) 4-(4-methylphenoxy)butanoate.
What is the SMILES notation for (4-bromophenyl) 4-(4-methylphenoxy)butanoate?
The canonical SMILES for (4-bromophenyl) 4-(4-methylphenoxy)butanoate is Cc1ccc(OCCCC(=O)Oc2ccc(Br)cc2)cc1.
What is the InChIKey of (4-bromophenyl) 4-(4-methylphenoxy)butanoate?
The InChIKey is IIBUWDBHVAUDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-13-4-8-15(9-5-13)20-12-2-3-17(19)21-16-10-6-14(18)7-11-16/h4-11H,2-3,12H2,1H3.
What are the key properties of (4-bromophenyl) 4-(4-methylphenoxy)butanoate?
(4-bromophenyl) 4-(4-methylphenoxy)butanoate has a molecular weight of 349.22 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 4-(4-methylphenoxy)butanoate is sourced from PubChem (CID 19184274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).