[4-(1-bromo-3-phenylbutyl)phenyl] acetate

C18H19BrO2 — CID 153318188

IUPAC[4-(1-bromo-3-phenylbutyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(Br)CC(C)c2ccccc2)cc1
InChIInChI=1S/C18H19BrO2/c1-13(15-6-4-3-5-7-15)12-18(19)16-8-10-17(11-9-16)21-14(2)20/h3-11,13,18H,12H2,1-2H3
InChIKeyVAJJRCMBBBBJCI-UHFFFAOYSA-N
MW347.25 g/mol
LogP5.24
Rot. Bonds5

About [4-(1-bromo-3-phenylbutyl)phenyl] acetate

[4-(1-bromo-3-phenylbutyl)phenyl] acetate (PubChem CID 153318188) has the molecular formula C18H19BrO2 and a molecular weight of 347.25 g/mol. Its IUPAC name is [4-(1-bromo-3-phenylbutyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(1-bromo-3-phenylbutyl)phenyl] acetate
PubChem CID153318188
Molecular FormulaC18H19BrO2
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name[4-(1-bromo-3-phenylbutyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(Br)CC(C)c2ccccc2)cc1
InChIInChI=1S/C18H19BrO2/c1-13(15-6-4-3-5-7-15)12-18(19)16-8-10-17(11-9-16)21-14(2)20/h3-11,13,18H,12H2,1-2H3
InChIKeyVAJJRCMBBBBJCI-UHFFFAOYSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.25
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-acetyloxyphenyl)-3-bromopropanoic acid
CID 164670147
[4-(1,2,2-tribromoethyl)phenyl] acetate
CID 175423207
[4-[1-(4-methoxyphenyl)-3-methylbutyl]phenyl] acetate
CID 122519114
phenyl acetate;hydroiodide
CID 172788123
[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate
CID 171209799
(4-acetyloxyphenyl)-ethyl-diphenylphosphanium
CID 129074306
[4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl] acetate
CID 59749655
3-methyl-5-phenylhexan-2-one
CID 22898138
phenyl acetate;propan-1-ol
CID 70298210
[4-(1-fluoroethyl)phenyl] acetate
CID 90646044
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride
CID 171209800

Frequently Asked Questions

What is the IUPAC name of [4-(1-bromo-3-phenylbutyl)phenyl] acetate?
The IUPAC name of [4-(1-bromo-3-phenylbutyl)phenyl] acetate (CID 153318188) is [4-(1-bromo-3-phenylbutyl)phenyl] acetate.
What is the SMILES notation for [4-(1-bromo-3-phenylbutyl)phenyl] acetate?
The canonical SMILES for [4-(1-bromo-3-phenylbutyl)phenyl] acetate is CC(=O)Oc1ccc(C(Br)CC(C)c2ccccc2)cc1.
What is the InChIKey of [4-(1-bromo-3-phenylbutyl)phenyl] acetate?
The InChIKey is VAJJRCMBBBBJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO2/c1-13(15-6-4-3-5-7-15)12-18(19)16-8-10-17(11-9-16)21-14(2)20/h3-11,13,18H,12H2,1-2H3.
What are the key properties of [4-(1-bromo-3-phenylbutyl)phenyl] acetate?
[4-(1-bromo-3-phenylbutyl)phenyl] acetate has a molecular weight of 347.25 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-bromo-3-phenylbutyl)phenyl] acetate is sourced from PubChem (CID 153318188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).