4-(4-methoxyphenyl)-2,2-dimethyloxane-4-carbonitrile

C15H19NO2 — CID 4025749

IUPAC4-(4-methoxyphenyl)-2,2-dimethyloxane-4-carbonitrile
SMILESCOc1ccc(C2(C#N)CCOC(C)(C)C2)cc1
InChIInChI=1S/C15H19NO2/c1-14(2)10-15(11-16,8-9-18-14)12-4-6-13(17-3)7-5-12/h4-7H,8-10H2,1-3H3
InChIKeyDVOVAOKOPBLQHG-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.05
Rot. Bonds2

About 4-(4-methoxyphenyl)-2,2-dimethyloxane-4-carbonitrile

4-(4-methoxyphenyl)-2,2-dimethyloxane-4-carbonitrile (PubChem CID 4025749) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2,2-dimethyloxane-4-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2,2-dimethyloxane-4-carbonitrile
PubChem CID4025749
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name4-(4-methoxyphenyl)-2,2-dimethyloxane-4-carbonitrile
SMILESCOc1ccc(C2(C#N)CCOC(C)(C)C2)cc1
InChIInChI=1S/C15H19NO2/c1-14(2)10-15(11-16,8-9-18-14)12-4-6-13(17-3)7-5-12/h4-7H,8-10H2,1-3H3
InChIKeyDVOVAOKOPBLQHG-UHFFFAOYSA-N
XLogP3.05
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-Bis(4-cyanophenyl)propane
CID 70872
2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile
CID 89396
4-Benzyloxybenzonitrile
CID 561371
Benzeneacetonitrile, 4-methoxy-
CID 66031
4'-(Pentyloxy)(1,1'-biphenyl)-4-carbonitrile
CID 104171
(1,1'-Biphenyl)-4-carbonitrile, 4'-(heptyloxy)-
CID 104172
(1,1'-Biphenyl)-4-carbonitrile, 4'-propoxy-
CID 104291
(1,1'-Biphenyl)-4-carbonitrile, 4'-butoxy-
CID 104292
2-(4-Ethoxyphenyl)-2-methylpropanol
CID 158525
1,1'-Biphenyl, 4,4'-dimethoxy-
CID 16484
[1,1'-Biphenyl]-4-carbonitrile, 4'-methoxy-
CID 93892
[1,1'-Biphenyl]-4-carbonitrile, 4'-(octyloxy)-
CID 104173

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2,2-dimethyloxane-4-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-2,2-dimethyloxane-4-carbonitrile (CID 4025749) is 4-(4-methoxyphenyl)-2,2-dimethyloxane-4-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-2,2-dimethyloxane-4-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-2,2-dimethyloxane-4-carbonitrile is COc1ccc(C2(C#N)CCOC(C)(C)C2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2,2-dimethyloxane-4-carbonitrile?
The InChIKey is DVOVAOKOPBLQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-14(2)10-15(11-16,8-9-18-14)12-4-6-13(17-3)7-5-12/h4-7H,8-10H2,1-3H3.
What are the key properties of 4-(4-methoxyphenyl)-2,2-dimethyloxane-4-carbonitrile?
4-(4-methoxyphenyl)-2,2-dimethyloxane-4-carbonitrile has a molecular weight of 245.32 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2,2-dimethyloxane-4-carbonitrile is sourced from PubChem (CID 4025749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).