(4Z)-2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one

C22H14F3NO3 — CID 2012835

IUPAC(4Z)-2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one
SMILESCc1ccccc1C1=N/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)O1
InChIInChI=1S/C22H14F3NO3/c1-13-5-2-3-8-17(13)20-26-18(21(27)29-20)12-16-9-10-19(28-16)14-6-4-7-15(11-14)22(23,24)25/h2-12H,1H3/b18-12-
InChIKeyXDOXJPODRQDCRQ-PDGQHHTCSA-N
MW397.35 g/mol
LogP5.62
Rot. Bonds3

About (4Z)-2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one (PubChem CID 2012835) has the molecular formula C22H14F3NO3 and a molecular weight of 397.35 g/mol. Its IUPAC name is (4Z)-2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one
PubChem CID2012835
Molecular FormulaC22H14F3NO3
Molecular Weight397.35 g/mol
Exact Mass397.09
IUPAC Name(4Z)-2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one
SMILESCc1ccccc1C1=N/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)O1
InChIInChI=1S/C22H14F3NO3/c1-13-5-2-3-8-17(13)20-26-18(21(27)29-20)12-16-9-10-19(28-16)14-6-4-7-15(11-14)22(23,24)25/h2-12H,1H3/b18-12-
InChIKeyXDOXJPODRQDCRQ-PDGQHHTCSA-N
XLogP5.62
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.35
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one (CID 2012835) is (4Z)-2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one is Cc1ccccc1C1=N/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)O1.
What is the InChIKey of (4Z)-2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one?
The InChIKey is XDOXJPODRQDCRQ-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H14F3NO3/c1-13-5-2-3-8-17(13)20-26-18(21(27)29-20)12-16-9-10-19(28-16)14-6-4-7-15(11-14)22(23,24)25/h2-12H,1H3/b18-12-.
What are the key properties of (4Z)-2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one?
(4Z)-2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one has a molecular weight of 397.35 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2012835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).