1-(2-bicyclo[2.2.1]heptanyl)-4-phenoxybutan-2-one

C17H22O2 — CID 79558066

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-4-phenoxybutan-2-one
SMILESO=C(CCOc1ccccc1)CC1CC2CCC1C2
InChIInChI=1S/C17H22O2/c18-16(8-9-19-17-4-2-1-3-5-17)12-15-11-13-6-7-14(15)10-13/h1-5,13-15H,6-12H2
InChIKeyNLMBDYKNGKNQSH-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.85
Rot. Bonds6

About 1-(2-bicyclo[2.2.1]heptanyl)-4-phenoxybutan-2-one

1-(2-bicyclo[2.2.1]heptanyl)-4-phenoxybutan-2-one (PubChem CID 79558066) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-4-phenoxybutan-2-one.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-4-phenoxybutan-2-one
PubChem CID79558066
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-4-phenoxybutan-2-one
SMILESO=C(CCOc1ccccc1)CC1CC2CCC1C2
InChIInChI=1S/C17H22O2/c18-16(8-9-19-17-4-2-1-3-5-17)12-15-11-13-6-7-14(15)10-13/h1-5,13-15H,6-12H2
InChIKeyNLMBDYKNGKNQSH-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11929122
1-cyclobutyl-4-phenoxybutan-2-one
CID 65458336
N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-2-(2-phenoxyethoxy)benzohydrazide
CID 11944432
1-(2-bicyclo[2.2.1]heptanyl)-4-phenoxybutan-2-ol
CID 79558645
phenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate
CID 98786241
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 11934978
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556654
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 11915736
(2-anilino-2-oxoethyl) 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23739831
(2-anilino-2-oxoethyl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174519
phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 170698854
[4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23850335

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4-phenoxybutan-2-one?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4-phenoxybutan-2-one (CID 79558066) is 1-(2-bicyclo[2.2.1]heptanyl)-4-phenoxybutan-2-one.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-4-phenoxybutan-2-one?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-4-phenoxybutan-2-one is O=C(CCOc1ccccc1)CC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-4-phenoxybutan-2-one?
The InChIKey is NLMBDYKNGKNQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c18-16(8-9-19-17-4-2-1-3-5-17)12-15-11-13-6-7-14(15)10-13/h1-5,13-15H,6-12H2.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-4-phenoxybutan-2-one?
1-(2-bicyclo[2.2.1]heptanyl)-4-phenoxybutan-2-one has a molecular weight of 258.36 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-4-phenoxybutan-2-one is sourced from PubChem (CID 79558066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).