2-methoxy-2-[4-[2-(4-methoxyphenyl)-2-oxoethyl]cyclohexyl]acetonitrile

C18H23NO3 — CID 70512163

IUPAC2-methoxy-2-[4-[2-(4-methoxyphenyl)-2-oxoethyl]cyclohexyl]acetonitrile
SMILESCOc1ccc(C(=O)CC2CCC(C(C#N)OC)CC2)cc1
InChIInChI=1S/C18H23NO3/c1-21-16-9-7-14(8-10-16)17(20)11-13-3-5-15(6-4-13)18(12-19)22-2/h7-10,13,15,18H,3-6,11H2,1-2H3
InChIKeySHDVDLPRNTXIIM-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.61
Rot. Bonds6

About 2-methoxy-2-[4-[2-(4-methoxyphenyl)-2-oxoethyl]cyclohexyl]acetonitrile

2-methoxy-2-[4-[2-(4-methoxyphenyl)-2-oxoethyl]cyclohexyl]acetonitrile (PubChem CID 70512163) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-methoxy-2-[4-[2-(4-methoxyphenyl)-2-oxoethyl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-methoxy-2-[4-[2-(4-methoxyphenyl)-2-oxoethyl]cyclohexyl]acetonitrile
PubChem CID70512163
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name2-methoxy-2-[4-[2-(4-methoxyphenyl)-2-oxoethyl]cyclohexyl]acetonitrile
SMILESCOc1ccc(C(=O)CC2CCC(C(C#N)OC)CC2)cc1
InChIInChI=1S/C18H23NO3/c1-21-16-9-7-14(8-10-16)17(20)11-13-3-5-15(6-4-13)18(12-19)22-2/h7-10,13,15,18H,3-6,11H2,1-2H3
InChIKeySHDVDLPRNTXIIM-UHFFFAOYSA-N
XLogP3.61
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 103163886
4-cycloheptyl-2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 114457994
2-cyclohexyl-1-(6-methoxynaphthalen-2-yl)ethanone
CID 63491322
3-amino-3-cyclopropyl-1-(4-methoxyphenyl)propan-1-one
CID 116608794
N-[cyano(cyclopropyl)methyl]-4-methoxybenzamide
CID 63820678
1-(4-methoxyphenyl)-2-[6-[2-(4-methoxyphenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone;hydrochloride
CID 45048917
2-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)ethanone
CID 66570582
2-cycloheptyl-1-(3,5-dimethoxyphenyl)ethanone
CID 115785355
2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
CID 55047712
4-methoxy-1,4-bis(4-methoxyphenyl)butan-1-one
CID 15310595
2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentan-1-one
CID 14381769
2-[cyclopropyl(cyclopropylmethyl)amino]-1-(4-methoxyphenyl)ethanone
CID 64522569

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-[4-[2-(4-methoxyphenyl)-2-oxoethyl]cyclohexyl]acetonitrile?
The IUPAC name of 2-methoxy-2-[4-[2-(4-methoxyphenyl)-2-oxoethyl]cyclohexyl]acetonitrile (CID 70512163) is 2-methoxy-2-[4-[2-(4-methoxyphenyl)-2-oxoethyl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-methoxy-2-[4-[2-(4-methoxyphenyl)-2-oxoethyl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-methoxy-2-[4-[2-(4-methoxyphenyl)-2-oxoethyl]cyclohexyl]acetonitrile is COc1ccc(C(=O)CC2CCC(C(C#N)OC)CC2)cc1.
What is the InChIKey of 2-methoxy-2-[4-[2-(4-methoxyphenyl)-2-oxoethyl]cyclohexyl]acetonitrile?
The InChIKey is SHDVDLPRNTXIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-21-16-9-7-14(8-10-16)17(20)11-13-3-5-15(6-4-13)18(12-19)22-2/h7-10,13,15,18H,3-6,11H2,1-2H3.
What are the key properties of 2-methoxy-2-[4-[2-(4-methoxyphenyl)-2-oxoethyl]cyclohexyl]acetonitrile?
2-methoxy-2-[4-[2-(4-methoxyphenyl)-2-oxoethyl]cyclohexyl]acetonitrile has a molecular weight of 301.39 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-[4-[2-(4-methoxyphenyl)-2-oxoethyl]cyclohexyl]acetonitrile is sourced from PubChem (CID 70512163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).