4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanenitrile

C15H19NO2 — CID 94977910

IUPAC4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanenitrile
SMILESCOc1cc(C)c(C(=O)CCC#N)cc1C(C)C
InChIInChI=1S/C15H19NO2/c1-10(2)12-9-13(14(17)6-5-7-16)11(3)8-15(12)18-4/h8-10H,5-6H2,1-4H3
InChIKeyMNLJUVSVCFQLNI-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.61
Rot. Bonds5

About 4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanenitrile

4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanenitrile (PubChem CID 94977910) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanenitrile
PubChem CID94977910
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanenitrile
SMILESCOc1cc(C)c(C(=O)CCC#N)cc1C(C)C
InChIInChI=1S/C15H19NO2/c1-10(2)12-9-13(14(17)6-5-7-16)11(3)8-15(12)18-4/h8-10H,5-6H2,1-4H3
InChIKeyMNLJUVSVCFQLNI-UHFFFAOYSA-N
XLogP3.61
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propan-1-one
CID 94978468
1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-methylbutan-1-one
CID 94978273
2-(ethylamino)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethanone
CID 94978289
3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,2-dione
CID 116822637
2-(cyclopropylamino)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethanone
CID 94978847
ethyl 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-oxoacetate
CID 95470469
N-(cyanomethyl)-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)acetamide
CID 96665573
4-methoxy-2-methyl-N-(2-methylpropyl)-5-propan-2-ylbenzamide
CID 83405819
4-(2,5-difluoro-4-methoxyphenyl)-4-oxobutanenitrile
CID 116862131
4-methoxy-N',2-dimethyl-5-propan-2-ylbenzohydrazide
CID 116846868
5-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid
CID 82266113
3-cyano-N-(4-methoxy-3-propan-2-ylphenyl)propanamide
CID 115173483

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanenitrile?
The IUPAC name of 4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanenitrile (CID 94977910) is 4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanenitrile.
What is the SMILES notation for 4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanenitrile?
The canonical SMILES for 4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanenitrile is COc1cc(C)c(C(=O)CCC#N)cc1C(C)C.
What is the InChIKey of 4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanenitrile?
The InChIKey is MNLJUVSVCFQLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-10(2)12-9-13(14(17)6-5-7-16)11(3)8-15(12)18-4/h8-10H,5-6H2,1-4H3.
What are the key properties of 4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanenitrile?
4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanenitrile has a molecular weight of 245.32 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanenitrile is sourced from PubChem (CID 94977910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).