(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one

C18H12F2INO4 — CID 2454378

IUPAC(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(c3ccccc3I)OC2=O)ccc1OC(F)F
InChIInChI=1S/C18H12F2INO4/c1-24-15-9-10(6-7-14(15)25-18(19)20)8-13-17(23)26-16(22-13)11-4-2-3-5-12(11)21/h2-9,18H,1H3/b13-8+
InChIKeyLBIVFDPPEJLORZ-MDWZMJQESA-N
MW471.20 g/mol
LogP4.25
Rot. Bonds5

About (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one

(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one (PubChem CID 2454378) has the molecular formula C18H12F2INO4 and a molecular weight of 471.20 g/mol. Its IUPAC name is (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one
PubChem CID2454378
Molecular FormulaC18H12F2INO4
Molecular Weight471.20 g/mol
Exact Mass470.98
IUPAC Name(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(c3ccccc3I)OC2=O)ccc1OC(F)F
InChIInChI=1S/C18H12F2INO4/c1-24-15-9-10(6-7-14(15)25-18(19)20)8-13-17(23)26-16(22-13)11-4-2-3-5-12(11)21/h2-9,18H,1H3/b13-8+
InChIKeyLBIVFDPPEJLORZ-MDWZMJQESA-N
XLogP4.25
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.20
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3629478
(4Z)-2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2399105
(4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9052315
(4Z)-2-(2-iodophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 22302549
(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9313737
(4Z)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312987
(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9313747
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 3424630
2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 71903768
(4Z)-2-(3,4-diethoxyphenyl)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 2491027
(4E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 75460196
(4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 806080

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one (CID 2454378) is (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one is COc1cc(/C=C2/N=C(c3ccccc3I)OC2=O)ccc1OC(F)F.
What is the InChIKey of (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one?
The InChIKey is LBIVFDPPEJLORZ-MDWZMJQESA-N. The full InChI is InChI=1S/C18H12F2INO4/c1-24-15-9-10(6-7-14(15)25-18(19)20)8-13-17(23)26-16(22-13)11-4-2-3-5-12(11)21/h2-9,18H,1H3/b13-8+.
What are the key properties of (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one?
(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one has a molecular weight of 471.20 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2454378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).