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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Related Compounds

1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 82299125
1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]propan-1-one
CID 82305496
2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
5-methyl-2-phenyl-1,3-benzoxazol-6-amine
CID 155036238
4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 3933123
5-(2,2-dimethylpropyl)-2-phenyl-1,3-benzoxazole
CID 129228304
1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 82299124
4-(6-phenyl-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)phenol
CID 143547585
(1Z)-1-[2-(3-aminophenyl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol
CID 142246987
5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole
CID 144938043
prop-2-enyl 2-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxylate
CID 91681366

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).