2-(4-methoxyphenyl)-5-methyl-5-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-4-one

C21H18F3NO3 — CID 102368503

IUPAC2-(4-methoxyphenyl)-5-methyl-5-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-4-one
SMILESC=CC(c1ccc(C(F)(F)F)cc1)C1(C)OC(c2ccc(OC)cc2)=NC1=O
InChIInChI=1S/C21H18F3NO3/c1-4-17(13-5-9-15(10-6-13)21(22,23)24)20(2)19(26)25-18(28-20)14-7-11-16(27-3)12-8-14/h4-12,17H,1H2,2-3H3
InChIKeyANIVWGQKEZHJMF-UHFFFAOYSA-N
MW389.37 g/mol
LogP4.75
Rot. Bonds5

About 2-(4-methoxyphenyl)-5-methyl-5-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-4-one

2-(4-methoxyphenyl)-5-methyl-5-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-4-one (PubChem CID 102368503) has the molecular formula C21H18F3NO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-methyl-5-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-4-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-methyl-5-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-4-one
PubChem CID102368503
Molecular FormulaC21H18F3NO3
Molecular Weight389.37 g/mol
Exact Mass389.12
IUPAC Name2-(4-methoxyphenyl)-5-methyl-5-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-4-one
SMILESC=CC(c1ccc(C(F)(F)F)cc1)C1(C)OC(c2ccc(OC)cc2)=NC1=O
InChIInChI=1S/C21H18F3NO3/c1-4-17(13-5-9-15(10-6-13)21(22,23)24)20(2)19(26)25-18(28-20)14-7-11-16(27-3)12-8-14/h4-12,17H,1H2,2-3H3
InChIKeyANIVWGQKEZHJMF-UHFFFAOYSA-N
XLogP4.75
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-methyl-5-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-4-one?
The IUPAC name of 2-(4-methoxyphenyl)-5-methyl-5-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-4-one (CID 102368503) is 2-(4-methoxyphenyl)-5-methyl-5-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-4-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-methyl-5-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-4-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5-methyl-5-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-4-one is C=CC(c1ccc(C(F)(F)F)cc1)C1(C)OC(c2ccc(OC)cc2)=NC1=O.
What is the InChIKey of 2-(4-methoxyphenyl)-5-methyl-5-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-4-one?
The InChIKey is ANIVWGQKEZHJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3/c1-4-17(13-5-9-15(10-6-13)21(22,23)24)20(2)19(26)25-18(28-20)14-7-11-16(27-3)12-8-14/h4-12,17H,1H2,2-3H3.
What are the key properties of 2-(4-methoxyphenyl)-5-methyl-5-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-4-one?
2-(4-methoxyphenyl)-5-methyl-5-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-4-one has a molecular weight of 389.37 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-methyl-5-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-4-one is sourced from PubChem (CID 102368503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).