[2-(3-bromophenyl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

C17H19BrO3 — CID 23856170

IUPAC[2-(3-bromophenyl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESO=C(CC1CC2CCC1C2)OCC(=O)c1cccc(Br)c1
InChIInChI=1S/C17H19BrO3/c18-15-3-1-2-13(8-15)16(19)10-21-17(20)9-14-7-11-4-5-12(14)6-11/h1-3,8,11-12,14H,4-7,9-10H2
InChIKeyXYFURVUCHLLIFX-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.00
Rot. Bonds5

About [2-(3-bromophenyl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

[2-(3-bromophenyl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 23856170) has the molecular formula C17H19BrO3 and a molecular weight of 351.24 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Name[2-(3-bromophenyl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID23856170
Molecular FormulaC17H19BrO3
Molecular Weight351.24 g/mol
Exact Mass350.05
IUPAC Name[2-(3-bromophenyl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESO=C(CC1CC2CCC1C2)OCC(=O)c1cccc(Br)c1
InChIInChI=1S/C17H19BrO3/c18-15-3-1-2-13(8-15)16(19)10-21-17(20)9-14-7-11-4-5-12(14)6-11/h1-3,8,11-12,14H,4-7,9-10H2
InChIKeyXYFURVUCHLLIFX-UHFFFAOYSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-bromoanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932916
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23992407
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175115
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 2338272
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 50935599
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175092
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932785
[2-(3-bromophenyl)-2-oxoethyl] propanoate
CID 174958294
[2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate
CID 23939872
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932986
[2-(2-bromoanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556753
[2-(3-bromophenyl)-2-oxoethyl] 3-cyclopentylpropanoate
CID 23733164

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (CID 23856170) is [2-(3-bromophenyl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for [2-(3-bromophenyl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for [2-(3-bromophenyl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is O=C(CC1CC2CCC1C2)OCC(=O)c1cccc(Br)c1.
What is the InChIKey of [2-(3-bromophenyl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is XYFURVUCHLLIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO3/c18-15-3-1-2-13(8-15)16(19)10-21-17(20)9-14-7-11-4-5-12(14)6-11/h1-3,8,11-12,14H,4-7,9-10H2.
What are the key properties of [2-(3-bromophenyl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
[2-(3-bromophenyl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 351.24 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 23856170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).