ethyl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate

C16H21BrO2 — CID 139914696

IUPACethyl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate
SMILESCCOC(=O)C(c1ccc(CBr)cc1)C1CCCC1
InChIInChI=1S/C16H21BrO2/c1-2-19-16(18)15(13-5-3-4-6-13)14-9-7-12(11-17)8-10-14/h7-10,13,15H,2-6,11H2,1H3
InChIKeyBOWVFJJQVPPLCT-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.42
Rot. Bonds5

About ethyl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate

ethyl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate (PubChem CID 139914696) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is ethyl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate
PubChem CID139914696
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Nameethyl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate
SMILESCCOC(=O)C(c1ccc(CBr)cc1)C1CCCC1
InChIInChI=1S/C16H21BrO2/c1-2-19-16(18)15(13-5-3-4-6-13)14-9-7-12(11-17)8-10-14/h7-10,13,15H,2-6,11H2,1H3
InChIKeyBOWVFJJQVPPLCT-UHFFFAOYSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate
CID 22896654
ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate
CID 124638237
ethyl 2-bromo-2-[4-(bromomethyl)phenyl]acetate
CID 171340266
methyl 2-[3-(bromomethyl)phenyl]-2-cyclopentylacetate
CID 21255098
tert-butyl (2R)-2-cyclopentyl-2-(4-methylphenyl)acetate
CID 129363718
methyl (2R)-2-cyclohexyl-2-(4-hydroxyphenyl)acetate
CID 125106455
methyl (2R)-2-cyclopentyl-2-(4-fluorophenyl)acetate
CID 124640320
ethyl 4-[4-(bromomethyl)phenyl]-2-methylbutanoate
CID 67584068
methyl (2R)-2-(4-chlorophenyl)-2-cycloheptylacetate
CID 15317241
2,2,2-trichloroethyl 2-cycloheptyl-2-(4-methoxyphenyl)acetate
CID 132507385
2-(4-butan-2-ylphenyl)-2-cyclopentylacetic acid
CID 82484792
2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide
CID 21149401

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate?
The IUPAC name of ethyl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate (CID 139914696) is ethyl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate.
What is the SMILES notation for ethyl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate?
The canonical SMILES for ethyl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate is CCOC(=O)C(c1ccc(CBr)cc1)C1CCCC1.
What is the InChIKey of ethyl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate?
The InChIKey is BOWVFJJQVPPLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-2-19-16(18)15(13-5-3-4-6-13)14-9-7-12(11-17)8-10-14/h7-10,13,15H,2-6,11H2,1H3.
What are the key properties of ethyl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate?
ethyl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate has a molecular weight of 325.25 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate is sourced from PubChem (CID 139914696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).