2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methoxy-3-methylphenyl)ethanone

C17H22O2 — CID 43379569

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methoxy-3-methylphenyl)ethanone
SMILESCOc1ccc(C(=O)CC2CC3CCC2C3)cc1C
InChIInChI=1S/C17H22O2/c1-11-7-14(5-6-17(11)19-2)16(18)10-15-9-12-3-4-13(15)8-12/h5-7,12-13,15H,3-4,8-10H2,1-2H3
InChIKeyJBIKZVJAMLABCL-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.01
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methoxy-3-methylphenyl)ethanone

2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methoxy-3-methylphenyl)ethanone (PubChem CID 43379569) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methoxy-3-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methoxy-3-methylphenyl)ethanone
PubChem CID43379569
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methoxy-3-methylphenyl)ethanone
SMILESCOc1ccc(C(=O)CC2CC3CCC2C3)cc1C
InChIInChI=1S/C17H22O2/c1-11-7-14(5-6-17(11)19-2)16(18)10-15-9-12-3-4-13(15)8-12/h5-7,12-13,15H,3-4,8-10H2,1-2H3
InChIKeyJBIKZVJAMLABCL-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 79559413
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,6-dimethoxyphenyl)ethanone
CID 115784988
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-methoxythiophen-2-yl)ethanone
CID 81119392
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-cyclopropyloxyphenyl)ethanone
CID 115812924
[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-[4-bromo-3-(trifluoromethyl)phenyl]ethanone
CID 115784998
2-(2-bicyclo[2.2.1]heptanyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 107291236
N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-5-chloro-2-methoxybenzohydrazide
CID 11944444
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 11923511
N'-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-5-chloro-2-methoxybenzohydrazide
CID 9472433
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 11913995
2-(2-bicyclo[2.2.1]heptanyl)-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 4810900

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methoxy-3-methylphenyl)ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methoxy-3-methylphenyl)ethanone (CID 43379569) is 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methoxy-3-methylphenyl)ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methoxy-3-methylphenyl)ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methoxy-3-methylphenyl)ethanone is COc1ccc(C(=O)CC2CC3CCC2C3)cc1C.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methoxy-3-methylphenyl)ethanone?
The InChIKey is JBIKZVJAMLABCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-11-7-14(5-6-17(11)19-2)16(18)10-15-9-12-3-4-13(15)8-12/h5-7,12-13,15H,3-4,8-10H2,1-2H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methoxy-3-methylphenyl)ethanone?
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methoxy-3-methylphenyl)ethanone has a molecular weight of 258.36 g/mol, XLogP of 4.01, 4 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-methoxy-3-methylphenyl)ethanone is sourced from PubChem (CID 43379569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).