3-[(1E,3E)-1-(4-fluorophenyl)-3-methylhexa-1,3,5-trien-2-yl]-2-methylidene-1,3-oxazole

C17H16FNO — CID 88885035

IUPAC3-[(1E,3E)-1-(4-fluorophenyl)-3-methylhexa-1,3,5-trien-2-yl]-2-methylidene-1,3-oxazole
SMILESC=C/C=C(C)/C(=C\c1ccc(F)cc1)N1C=COC1=C
InChIInChI=1S/C17H16FNO/c1-4-5-13(2)17(19-10-11-20-14(19)3)12-15-6-8-16(18)9-7-15/h4-12H,1,3H2,2H3/b13-5+,17-12+
InChIKeyULHMWKQJTUIJDZ-NZUGCCFKSA-N
MW269.32 g/mol
LogP4.57
Rot. Bonds4

About 3-[(1E,3E)-1-(4-fluorophenyl)-3-methylhexa-1,3,5-trien-2-yl]-2-methylidene-1,3-oxazole

3-[(1E,3E)-1-(4-fluorophenyl)-3-methylhexa-1,3,5-trien-2-yl]-2-methylidene-1,3-oxazole (PubChem CID 88885035) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[(1E,3E)-1-(4-fluorophenyl)-3-methylhexa-1,3,5-trien-2-yl]-2-methylidene-1,3-oxazole.

Molecular Properties

Compound Name3-[(1E,3E)-1-(4-fluorophenyl)-3-methylhexa-1,3,5-trien-2-yl]-2-methylidene-1,3-oxazole
PubChem CID88885035
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name3-[(1E,3E)-1-(4-fluorophenyl)-3-methylhexa-1,3,5-trien-2-yl]-2-methylidene-1,3-oxazole
SMILESC=C/C=C(C)/C(=C\c1ccc(F)cc1)N1C=COC1=C
InChIInChI=1S/C17H16FNO/c1-4-5-13(2)17(19-10-11-20-14(19)3)12-15-6-8-16(18)9-7-15/h4-12H,1,3H2,2H3/b13-5+,17-12+
InChIKeyULHMWKQJTUIJDZ-NZUGCCFKSA-N
XLogP4.57
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 54.57
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 3-[(1E,3E)-1-(4-fluorophenyl)-3-methylhexa-1,3,5-trien-2-yl]-2-methylidene-1,3-oxazole?
The IUPAC name of 3-[(1E,3E)-1-(4-fluorophenyl)-3-methylhexa-1,3,5-trien-2-yl]-2-methylidene-1,3-oxazole (CID 88885035) is 3-[(1E,3E)-1-(4-fluorophenyl)-3-methylhexa-1,3,5-trien-2-yl]-2-methylidene-1,3-oxazole.
What is the SMILES notation for 3-[(1E,3E)-1-(4-fluorophenyl)-3-methylhexa-1,3,5-trien-2-yl]-2-methylidene-1,3-oxazole?
The canonical SMILES for 3-[(1E,3E)-1-(4-fluorophenyl)-3-methylhexa-1,3,5-trien-2-yl]-2-methylidene-1,3-oxazole is C=C/C=C(C)/C(=C\c1ccc(F)cc1)N1C=COC1=C.
What is the InChIKey of 3-[(1E,3E)-1-(4-fluorophenyl)-3-methylhexa-1,3,5-trien-2-yl]-2-methylidene-1,3-oxazole?
The InChIKey is ULHMWKQJTUIJDZ-NZUGCCFKSA-N. The full InChI is InChI=1S/C17H16FNO/c1-4-5-13(2)17(19-10-11-20-14(19)3)12-15-6-8-16(18)9-7-15/h4-12H,1,3H2,2H3/b13-5+,17-12+.
What are the key properties of 3-[(1E,3E)-1-(4-fluorophenyl)-3-methylhexa-1,3,5-trien-2-yl]-2-methylidene-1,3-oxazole?
3-[(1E,3E)-1-(4-fluorophenyl)-3-methylhexa-1,3,5-trien-2-yl]-2-methylidene-1,3-oxazole has a molecular weight of 269.32 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E)-1-(4-fluorophenyl)-3-methylhexa-1,3,5-trien-2-yl]-2-methylidene-1,3-oxazole is sourced from PubChem (CID 88885035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).