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

C18H11F3INO2 — CID 5293750

IUPAC(4Z)-2-(3-iodo-4-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C\c3ccc(C(F)(F)F)cc3)C(=O)O2)cc1I
InChIInChI=1S/C18H11F3INO2/c1-10-2-5-12(9-14(10)22)16-23-15(17(24)25-16)8-11-3-6-13(7-4-11)18(19,20)21/h2-9H,1H3/b15-8-
InChIKeyIRFRHXGMJWHKIX-NVNXTCNLSA-N
MW457.19 g/mol
LogP4.96
Rot. Bonds2

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

(4Z)-2-(3-iodo-4-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 5293750) has the molecular formula C18H11F3INO2 and a molecular weight of 457.19 g/mol. Its IUPAC name is (4Z)-2-(3-iodo-4-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3-iodo-4-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID5293750
Molecular FormulaC18H11F3INO2
Molecular Weight457.19 g/mol
Exact Mass456.98
IUPAC Name(4Z)-2-(3-iodo-4-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C\c3ccc(C(F)(F)F)cc3)C(=O)O2)cc1I
InChIInChI=1S/C18H11F3INO2/c1-10-2-5-12(9-14(10)22)16-23-15(17(24)25-16)8-11-3-6-13(7-4-11)18(19,20)21/h2-9H,1H3/b15-8-
InChIKeyIRFRHXGMJWHKIX-NVNXTCNLSA-N
XLogP4.96
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.19
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one
CID 1016696
(4Z)-2-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 19674817
(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
(4E)-2-(4-chlorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 18524134
4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 3103920
4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 615922
(4Z)-2-(3-methylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 683749
(4Z)-2-(4-tert-butylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 2302510
(4Z)-2-[4-(trifluoromethyl)phenyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 17400120
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19667597
(4E)-4-[(5-methylthiophen-2-yl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
CID 2465989

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-iodo-4-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3-iodo-4-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one (CID 5293750) is (4Z)-2-(3-iodo-4-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3-iodo-4-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3-iodo-4-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one is Cc1ccc(C2=N/C(=C\c3ccc(C(F)(F)F)cc3)C(=O)O2)cc1I.
What is the InChIKey of (4Z)-2-(3-iodo-4-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is IRFRHXGMJWHKIX-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H11F3INO2/c1-10-2-5-12(9-14(10)22)16-23-15(17(24)25-16)8-11-3-6-13(7-4-11)18(19,20)21/h2-9H,1H3/b15-8-.
What are the key properties of (4Z)-2-(3-iodo-4-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3-iodo-4-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 457.19 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-iodo-4-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 5293750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).