[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxy-1,2-oxazol-3-yl]-phenylmethanone

C17H15NO3 — CID 89133269

IUPAC[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxy-1,2-oxazol-3-yl]-phenylmethanone
SMILESC=C/C(=C\C=C/C)c1onc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C17H15NO3/c1-3-5-9-12(4-2)17-16(20)14(18-21-17)15(19)13-10-7-6-8-11-13/h3-11,20H,2H2,1H3/b5-3-,12-9+
InChIKeyNWDMYUJVGDGZKO-FNNBZGKSSA-N
MW281.31 g/mol
LogP3.76
Rot. Bonds5

About [5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxy-1,2-oxazol-3-yl]-phenylmethanone

[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxy-1,2-oxazol-3-yl]-phenylmethanone (PubChem CID 89133269) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is [5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxy-1,2-oxazol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxy-1,2-oxazol-3-yl]-phenylmethanone
PubChem CID89133269
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxy-1,2-oxazol-3-yl]-phenylmethanone
SMILESC=C/C(=C\C=C/C)c1onc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C17H15NO3/c1-3-5-9-12(4-2)17-16(20)14(18-21-17)15(19)13-10-7-6-8-11-13/h3-11,20H,2H2,1H3/b5-3-,12-9+
InChIKeyNWDMYUJVGDGZKO-FNNBZGKSSA-N
XLogP3.76
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxy-1,2-oxazol-3-yl]-phenylmethanone?
The IUPAC name of [5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxy-1,2-oxazol-3-yl]-phenylmethanone (CID 89133269) is [5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxy-1,2-oxazol-3-yl]-phenylmethanone.
What is the SMILES notation for [5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxy-1,2-oxazol-3-yl]-phenylmethanone?
The canonical SMILES for [5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxy-1,2-oxazol-3-yl]-phenylmethanone is C=C/C(=C\C=C/C)c1onc(C(=O)c2ccccc2)c1O.
What is the InChIKey of [5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxy-1,2-oxazol-3-yl]-phenylmethanone?
The InChIKey is NWDMYUJVGDGZKO-FNNBZGKSSA-N. The full InChI is InChI=1S/C17H15NO3/c1-3-5-9-12(4-2)17-16(20)14(18-21-17)15(19)13-10-7-6-8-11-13/h3-11,20H,2H2,1H3/b5-3-,12-9+.
What are the key properties of [5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxy-1,2-oxazol-3-yl]-phenylmethanone?
[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxy-1,2-oxazol-3-yl]-phenylmethanone has a molecular weight of 281.31 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxy-1,2-oxazol-3-yl]-phenylmethanone is sourced from PubChem (CID 89133269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).