5-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-1,3-benzoxazole

C18H15NO — CID 163667445

IUPAC5-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-1,3-benzoxazole
SMILESC=C/C=C(\C)c1ccc2oc(-c3ccccc3)nc2c1
InChIInChI=1S/C18H15NO/c1-3-7-13(2)15-10-11-17-16(12-15)19-18(20-17)14-8-5-4-6-9-14/h3-12H,1H2,2H3/b13-7+
InChIKeyIZRYIXHDRUZYBC-NTUHNPAUSA-N
MW261.32 g/mol
LogP5.08
Rot. Bonds3

About 5-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-1,3-benzoxazole

5-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-1,3-benzoxazole (PubChem CID 163667445) has the molecular formula C18H15NO and a molecular weight of 261.32 g/mol. Its IUPAC name is 5-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-1,3-benzoxazole
PubChem CID163667445
Molecular FormulaC18H15NO
Molecular Weight261.32 g/mol
Exact Mass261.12
IUPAC Name5-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-1,3-benzoxazole
SMILESC=C/C=C(\C)c1ccc2oc(-c3ccccc3)nc2c1
InChIInChI=1S/C18H15NO/c1-3-7-13(2)15-10-11-17-16(12-15)19-18(20-17)14-8-5-4-6-9-14/h3-12H,1H2,2H3/b13-7+
InChIKeyIZRYIXHDRUZYBC-NTUHNPAUSA-N
XLogP5.08
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.32
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-penta-2,4-dien-2-yl]-2-phenyl-1,3-benzoxazole?
The IUPAC name of 5-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-1,3-benzoxazole (CID 163667445) is 5-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-1,3-benzoxazole.
What is the SMILES notation for 5-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-1,3-benzoxazole?
The canonical SMILES for 5-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-1,3-benzoxazole is C=C/C=C(\C)c1ccc2oc(-c3ccccc3)nc2c1.
What is the InChIKey of 5-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-1,3-benzoxazole?
The InChIKey is IZRYIXHDRUZYBC-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H15NO/c1-3-7-13(2)15-10-11-17-16(12-15)19-18(20-17)14-8-5-4-6-9-14/h3-12H,1H2,2H3/b13-7+.
What are the key properties of 5-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-1,3-benzoxazole?
5-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-1,3-benzoxazole has a molecular weight of 261.32 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 163667445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).