4-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]benzonitrile

C22H22N2O2 — CID 515995

IUPAC4-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]benzonitrile
SMILESCc1cc(CCCOc2c(C)cc(-c3ccc(C#N)cc3)cc2C)on1
InChIInChI=1S/C22H22N2O2/c1-15-11-20(19-8-6-18(14-23)7-9-19)12-16(2)22(15)25-10-4-5-21-13-17(3)24-26-21/h6-9,11-13H,4-5,10H2,1-3H3
InChIKeyROZXBKALYZKUSC-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.15
Rot. Bonds6

About 4-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]benzonitrile

4-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]benzonitrile (PubChem CID 515995) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]benzonitrile
PubChem CID515995
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name4-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]benzonitrile
SMILESCc1cc(CCCOc2c(C)cc(-c3ccc(C#N)cc3)cc2C)on1
InChIInChI=1S/C22H22N2O2/c1-15-11-20(19-8-6-18(14-23)7-9-19)12-16(2)22(15)25-10-4-5-21-13-17(3)24-26-21/h6-9,11-13H,4-5,10H2,1-3H3
InChIKeyROZXBKALYZKUSC-UHFFFAOYSA-N
XLogP5.15
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-(1-methylethyl)phenoxy)pentyl)-3-methyl-
CID 5271227
5-[3-(2,6-Dimethyl-4-phenyl-phenoxy)propyl]-3-methyl-isoxazole
CID 515980
5-[3-[2,6-Dimethyl-4-(m-tolyl)phenoxy]propyl]-3-methyl-isoxazole
CID 515981
5-[3-[2,6-Dimethyl-4-(p-tolyl)phenoxy]propyl]-3-methyl-isoxazole
CID 515982
5-[3-[4-(3-Methoxyphenyl)-2,6-dimethyl-phenoxy]propyl]-3-methyl-isoxazole
CID 515983
5-[3-[4-(4-Methoxyphenyl)-2,6-dimethyl-phenoxy]propyl]-3-methyl-isoxazole
CID 515984
3-[3,5-Dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]phenol
CID 515985
4-[3,5-Dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]phenol
CID 515986
[3-[3,5-Dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]phenyl]methanol
CID 515987
4-[3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]-N,N-dimethyl-aniline
CID 515988
5-[3-[4-(3-Chlorophenyl)-2,6-dimethyl-phenoxy]propyl]-3-methyl-isoxazole
CID 515989
5-[3-[4-(4-Chlorophenyl)-2,6-dimethyl-phenoxy]propyl]-3-methyl-isoxazole
CID 515990

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]benzonitrile?
The IUPAC name of 4-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]benzonitrile (CID 515995) is 4-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]benzonitrile is Cc1cc(CCCOc2c(C)cc(-c3ccc(C#N)cc3)cc2C)on1.
What is the InChIKey of 4-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]benzonitrile?
The InChIKey is ROZXBKALYZKUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-15-11-20(19-8-6-18(14-23)7-9-19)12-16(2)22(15)25-10-4-5-21-13-17(3)24-26-21/h6-9,11-13H,4-5,10H2,1-3H3.
What are the key properties of 4-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]benzonitrile?
4-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]benzonitrile has a molecular weight of 346.43 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]benzonitrile is sourced from PubChem (CID 515995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).