2-(2-bicyclo[2.2.1]heptanyl)-1-(4-cyclopropyloxyphenyl)ethanone

C18H22O2 — CID 115812924

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-(4-cyclopropyloxyphenyl)ethanone
SMILESO=C(CC1CC2CCC1C2)c1ccc(OC2CC2)cc1
InChIInChI=1S/C18H22O2/c19-18(11-15-10-12-1-2-14(15)9-12)13-3-5-16(6-4-13)20-17-7-8-17/h3-6,12,14-15,17H,1-2,7-11H2
InChIKeyNLMSTCCQHYCSBS-UHFFFAOYSA-N
MW270.37 g/mol
LogP4.24
Rot. Bonds5

About 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-cyclopropyloxyphenyl)ethanone

2-(2-bicyclo[2.2.1]heptanyl)-1-(4-cyclopropyloxyphenyl)ethanone (PubChem CID 115812924) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-cyclopropyloxyphenyl)ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-(4-cyclopropyloxyphenyl)ethanone
PubChem CID115812924
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-(4-cyclopropyloxyphenyl)ethanone
SMILESO=C(CC1CC2CCC1C2)c1ccc(OC2CC2)cc1
InChIInChI=1S/C18H22O2/c19-18(11-15-10-12-1-2-14(15)9-12)13-3-5-16(6-4-13)20-17-7-8-17/h3-6,12,14-15,17H,1-2,7-11H2
InChIKeyNLMSTCCQHYCSBS-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methoxy-3-methylphenyl)ethanone
CID 43379569
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 79559413
6-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-3H-1,3-benzoxazol-2-one
CID 43340126
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone
CID 115784998
2-(2-bicyclo[2.2.1]heptanyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 107291236
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,6-dimethoxyphenyl)ethanone
CID 115784988
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23992407
2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 79558524
[4-[4-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98398578
[4-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 129376545
[4-[4-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98398577
2-cyclohexylsulfanyl-1-(4-cyclopropyloxyphenyl)ethanone
CID 114518858

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-cyclopropyloxyphenyl)ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-cyclopropyloxyphenyl)ethanone (CID 115812924) is 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-cyclopropyloxyphenyl)ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-cyclopropyloxyphenyl)ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-cyclopropyloxyphenyl)ethanone is O=C(CC1CC2CCC1C2)c1ccc(OC2CC2)cc1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-cyclopropyloxyphenyl)ethanone?
The InChIKey is NLMSTCCQHYCSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c19-18(11-15-10-12-1-2-14(15)9-12)13-3-5-16(6-4-13)20-17-7-8-17/h3-6,12,14-15,17H,1-2,7-11H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-cyclopropyloxyphenyl)ethanone?
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-cyclopropyloxyphenyl)ethanone has a molecular weight of 270.37 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-cyclopropyloxyphenyl)ethanone is sourced from PubChem (CID 115812924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).