ethane;methane;2-[4-[(4-methoxyphenyl)methyl]phenoxy]-6-methylbenzonitrile

C27H35NO2 — CID 160793966

IUPACethane;methane;2-[4-[(4-methoxyphenyl)methyl]phenoxy]-6-methylbenzonitrile
SMILESC.CC.CC.COc1ccc(Cc2ccc(Oc3cccc(C)c3C#N)cc2)cc1
InChIInChI=1S/C22H19NO2.2C2H6.CH4/c1-16-4-3-5-22(21(16)15-23)25-20-12-8-18(9-13-20)14-17-6-10-19(24-2)11-7-17;2*1-2;/h3-13H,14H2,1-2H3;2*1-2H3;1H4
InChIKeySCEOMUKNDYCSTL-UHFFFAOYSA-N
MW405.58 g/mol
LogP7.95
Rot. Bonds5

About ethane;methane;2-[4-[(4-methoxyphenyl)methyl]phenoxy]-6-methylbenzonitrile

ethane;methane;2-[4-[(4-methoxyphenyl)methyl]phenoxy]-6-methylbenzonitrile (PubChem CID 160793966) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is ethane;methane;2-[4-[(4-methoxyphenyl)methyl]phenoxy]-6-methylbenzonitrile.

Molecular Properties

Compound Nameethane;methane;2-[4-[(4-methoxyphenyl)methyl]phenoxy]-6-methylbenzonitrile
PubChem CID160793966
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Nameethane;methane;2-[4-[(4-methoxyphenyl)methyl]phenoxy]-6-methylbenzonitrile
SMILESC.CC.CC.COc1ccc(Cc2ccc(Oc3cccc(C)c3C#N)cc2)cc1
InChIInChI=1S/C22H19NO2.2C2H6.CH4/c1-16-4-3-5-22(21(16)15-23)25-20-12-8-18(9-13-20)14-17-6-10-19(24-2)11-7-17;2*1-2;/h3-13H,14H2,1-2H3;2*1-2H3;1H4
InChIKeySCEOMUKNDYCSTL-UHFFFAOYSA-N
XLogP7.95
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;2-[4-[(4-methoxyphenyl)methyl]phenoxy]-6-methylbenzonitrile?
The IUPAC name of ethane;methane;2-[4-[(4-methoxyphenyl)methyl]phenoxy]-6-methylbenzonitrile (CID 160793966) is ethane;methane;2-[4-[(4-methoxyphenyl)methyl]phenoxy]-6-methylbenzonitrile.
What is the SMILES notation for ethane;methane;2-[4-[(4-methoxyphenyl)methyl]phenoxy]-6-methylbenzonitrile?
The canonical SMILES for ethane;methane;2-[4-[(4-methoxyphenyl)methyl]phenoxy]-6-methylbenzonitrile is C.CC.CC.COc1ccc(Cc2ccc(Oc3cccc(C)c3C#N)cc2)cc1.
What is the InChIKey of ethane;methane;2-[4-[(4-methoxyphenyl)methyl]phenoxy]-6-methylbenzonitrile?
The InChIKey is SCEOMUKNDYCSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2.2C2H6.CH4/c1-16-4-3-5-22(21(16)15-23)25-20-12-8-18(9-13-20)14-17-6-10-19(24-2)11-7-17;2*1-2;/h3-13H,14H2,1-2H3;2*1-2H3;1H4.
What are the key properties of ethane;methane;2-[4-[(4-methoxyphenyl)methyl]phenoxy]-6-methylbenzonitrile?
ethane;methane;2-[4-[(4-methoxyphenyl)methyl]phenoxy]-6-methylbenzonitrile has a molecular weight of 405.58 g/mol, XLogP of 7.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;2-[4-[(4-methoxyphenyl)methyl]phenoxy]-6-methylbenzonitrile is sourced from PubChem (CID 160793966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).