[4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate

C18H15BrO3 — CID 87652015

IUPAC[4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate
SMILESO=C(CBr)c1ccc(OC(=O)c2ccc(C3CC3)cc2)cc1
InChIInChI=1S/C18H15BrO3/c19-11-17(20)14-7-9-16(10-8-14)22-18(21)15-5-3-13(4-6-15)12-1-2-12/h3-10,12H,1-2,11H2
InChIKeyOWRHJIWWHKPZJF-UHFFFAOYSA-N
MW359.22 g/mol
LogP4.36
Rot. Bonds5

About [4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate

[4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate (PubChem CID 87652015) has the molecular formula C18H15BrO3 and a molecular weight of 359.22 g/mol. Its IUPAC name is [4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate.

Molecular Properties

Compound Name[4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate
PubChem CID87652015
Molecular FormulaC18H15BrO3
Molecular Weight359.22 g/mol
Exact Mass358.02
IUPAC Name[4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate
SMILESO=C(CBr)c1ccc(OC(=O)c2ccc(C3CC3)cc2)cc1
InChIInChI=1S/C18H15BrO3/c19-11-17(20)14-7-9-16(10-8-14)22-18(21)15-5-3-13(4-6-15)12-1-2-12/h3-10,12H,1-2,11H2
InChIKeyOWRHJIWWHKPZJF-UHFFFAOYSA-N
XLogP4.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone
CID 141124897
2-bromo-1-(4-cyclohexylphenyl)ethanone
CID 2756899
2-bromo-1-[4-(4-ethylcyclohexyl)phenyl]ethanone
CID 102133235
[4-(silylmethyl)phenyl] 4-(4-methylcyclohexyl)benzoate
CID 123393193
2-bromo-1-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethanone
CID 58782300
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
[4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate
CID 123483170
ethyl 2-[4-[4-(2-bromoacetyl)phenyl]cyclohexyl]acetate
CID 86634685
(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate
CID 20640863
(4-cyclohexylphenyl) 4-(2-phenylethyl)benzoate
CID 20724307
(4-bromophenyl) 4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]benzoate
CID 67822196
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate?
The IUPAC name of [4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate (CID 87652015) is [4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate.
What is the SMILES notation for [4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate?
The canonical SMILES for [4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate is O=C(CBr)c1ccc(OC(=O)c2ccc(C3CC3)cc2)cc1.
What is the InChIKey of [4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate?
The InChIKey is OWRHJIWWHKPZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO3/c19-11-17(20)14-7-9-16(10-8-14)22-18(21)15-5-3-13(4-6-15)12-1-2-12/h3-10,12H,1-2,11H2.
What are the key properties of [4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate?
[4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate has a molecular weight of 359.22 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate is sourced from PubChem (CID 87652015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).