(4E)-2-(4-chlorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-oxazol-5-one

C23H13ClF3NO2 — CID 18524134

IUPAC(4E)-2-(4-chlorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H13ClF3NO2/c24-19-11-7-17(8-12-19)21-28-20(22(29)30-21)13-14-1-3-15(4-2-14)16-5-9-18(10-6-16)23(25,26)27/h1-13H/b20-13+
InChIKeyAEJJOPFHEVQHSC-DEDYPNTBSA-N
MW427.81 g/mol
LogP6.37
Rot. Bonds3

About (4E)-2-(4-chlorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-oxazol-5-one

(4E)-2-(4-chlorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 18524134) has the molecular formula C23H13ClF3NO2 and a molecular weight of 427.81 g/mol. Its IUPAC name is (4E)-2-(4-chlorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-chlorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID18524134
Molecular FormulaC23H13ClF3NO2
Molecular Weight427.81 g/mol
Exact Mass427.06
IUPAC Name(4E)-2-(4-chlorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H13ClF3NO2/c24-19-11-7-17(8-12-19)21-28-20(22(29)30-21)13-14-1-3-15(4-2-14)16-5-9-18(10-6-16)23(25,26)27/h1-13H/b20-13+
InChIKeyAEJJOPFHEVQHSC-DEDYPNTBSA-N
XLogP6.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.81
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(4-fluorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
CID 164940410
(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
CID 6058673
(4Z)-2-(4-chlorophenyl)-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 6086637
(4Z)-2-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 19674817
(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665289
(4E)-2-phenyl-4-[(4-phenylphenyl)methylidene]-1,3-oxazol-5-one
CID 690059
(4Z)-2-(3-iodo-4-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 5293750
(4Z)-2-(4-tert-butylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 2302510
4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 615922
4-[(4-bromophenyl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one
CID 3102617
(4E)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665456

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-chlorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-chlorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-oxazol-5-one (CID 18524134) is (4E)-2-(4-chlorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-chlorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-chlorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (4E)-2-(4-chlorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is AEJJOPFHEVQHSC-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H13ClF3NO2/c24-19-11-7-17(8-12-19)21-28-20(22(29)30-21)13-14-1-3-15(4-2-14)16-5-9-18(10-6-16)23(25,26)27/h1-13H/b20-13+.
What are the key properties of (4E)-2-(4-chlorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-oxazol-5-one?
(4E)-2-(4-chlorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 427.81 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-chlorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 18524134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).