5-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4-phenyl-2-piperidin-4-yl-1,3-oxazole

C22H26N2O — CID 88582933

IUPAC5-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4-phenyl-2-piperidin-4-yl-1,3-oxazole
SMILESC/C=C\C=C(/C=C/C)c1oc(C2CCNCC2)nc1-c1ccccc1
InChIInChI=1S/C22H26N2O/c1-3-5-10-18(9-4-2)21-20(17-11-7-6-8-12-17)24-22(25-21)19-13-15-23-16-14-19/h3-12,19,23H,13-16H2,1-2H3/b5-3-,9-4+,18-10+
InChIKeyNEXUSNINJBQHIO-JYSMFNIYSA-N
MW334.46 g/mol
LogP5.34
Rot. Bonds5

About 5-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4-phenyl-2-piperidin-4-yl-1,3-oxazole

5-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4-phenyl-2-piperidin-4-yl-1,3-oxazole (PubChem CID 88582933) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 5-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4-phenyl-2-piperidin-4-yl-1,3-oxazole.

Molecular Properties

Compound Name5-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4-phenyl-2-piperidin-4-yl-1,3-oxazole
PubChem CID88582933
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name5-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4-phenyl-2-piperidin-4-yl-1,3-oxazole
SMILESC/C=C\C=C(/C=C/C)c1oc(C2CCNCC2)nc1-c1ccccc1
InChIInChI=1S/C22H26N2O/c1-3-5-10-18(9-4-2)21-20(17-11-7-6-8-12-17)24-22(25-21)19-13-15-23-16-14-19/h3-12,19,23H,13-16H2,1-2H3/b5-3-,9-4+,18-10+
InChIKeyNEXUSNINJBQHIO-JYSMFNIYSA-N
XLogP5.34
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4-phenyl-2-piperidin-4-yl-1,3-oxazole?
The IUPAC name of 5-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4-phenyl-2-piperidin-4-yl-1,3-oxazole (CID 88582933) is 5-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4-phenyl-2-piperidin-4-yl-1,3-oxazole.
What is the SMILES notation for 5-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4-phenyl-2-piperidin-4-yl-1,3-oxazole?
The canonical SMILES for 5-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4-phenyl-2-piperidin-4-yl-1,3-oxazole is C/C=C\C=C(/C=C/C)c1oc(C2CCNCC2)nc1-c1ccccc1.
What is the InChIKey of 5-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4-phenyl-2-piperidin-4-yl-1,3-oxazole?
The InChIKey is NEXUSNINJBQHIO-JYSMFNIYSA-N. The full InChI is InChI=1S/C22H26N2O/c1-3-5-10-18(9-4-2)21-20(17-11-7-6-8-12-17)24-22(25-21)19-13-15-23-16-14-19/h3-12,19,23H,13-16H2,1-2H3/b5-3-,9-4+,18-10+.
What are the key properties of 5-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4-phenyl-2-piperidin-4-yl-1,3-oxazole?
5-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4-phenyl-2-piperidin-4-yl-1,3-oxazole has a molecular weight of 334.46 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4-phenyl-2-piperidin-4-yl-1,3-oxazole is sourced from PubChem (CID 88582933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).