(E)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enenitrile

C21H24N2O2 — CID 11045973

IUPAC(E)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enenitrile
SMILESCc1oc(C2CCCCC2)nc1CCOc1ccc(/C=C/C#N)cc1
InChIInChI=1S/C21H24N2O2/c1-16-20(23-21(25-16)18-7-3-2-4-8-18)13-15-24-19-11-9-17(10-12-19)6-5-14-22/h5-6,9-12,18H,2-4,7-8,13,15H2,1H3/b6-5+
InChIKeyNTBIECXZIJXRTI-AATRIKPKSA-N
MW336.44 g/mol
LogP5.19
Rot. Bonds6

About (E)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enenitrile

(E)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enenitrile (PubChem CID 11045973) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (E)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enenitrile
PubChem CID11045973
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(E)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enenitrile
SMILESCc1oc(C2CCCCC2)nc1CCOc1ccc(/C=C/C#N)cc1
InChIInChI=1S/C21H24N2O2/c1-16-20(23-21(25-16)18-7-3-2-4-8-18)13-15-24-19-11-9-17(10-12-19)6-5-14-22/h5-6,9-12,18H,2-4,7-8,13,15H2,1H3/b6-5+
InChIKeyNTBIECXZIJXRTI-AATRIKPKSA-N
XLogP5.19
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.44
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(4-methylphenoxy)propanoic acid
CID 69318103
3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-(3,4-dimethylphenoxy)-2-methylpropanoic acid
CID 22340065
ethyl 3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate
CID 20823143
2-[2-(cyclohexylmethyl)-4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenoxy]-2-methylpropanoic acid
CID 22261188
2-[2-butyl-5-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenoxy]-2-methylpropanoic acid
CID 23589985
3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]-2-(1-hydroxy-2-phenylethyl)phenyl]propanoic acid
CID 90916607
(2-cycloheptyl-5-methyl-1,3-oxazol-4-yl)methanamine
CID 82507667
(E)-3-(4-cyclopentyloxyphenyl)prop-2-enenitrile
CID 82161373
2-[5-[2-[5-methyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]ethoxy]indol-1-yl]acetic acid
CID 11176575
(E)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 83477820
4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]benzonitrile
CID 54399671
3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 169484500

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enenitrile (CID 11045973) is (E)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enenitrile is Cc1oc(C2CCCCC2)nc1CCOc1ccc(/C=C/C#N)cc1.
What is the InChIKey of (E)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enenitrile?
The InChIKey is NTBIECXZIJXRTI-AATRIKPKSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-16-20(23-21(25-16)18-7-3-2-4-8-18)13-15-24-19-11-9-17(10-12-19)6-5-14-22/h5-6,9-12,18H,2-4,7-8,13,15H2,1H3/b6-5+.
What are the key properties of (E)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enenitrile?
(E)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enenitrile has a molecular weight of 336.44 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 11045973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).