(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one

C18H15I2NO4 — CID 19663543

IUPAC(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
SMILESCCC(C)Oc1c(I)cc(/C=C2\N=C(c3ccco3)OC2=O)cc1I
InChIInChI=1S/C18H15I2NO4/c1-3-10(2)24-16-12(19)7-11(8-13(16)20)9-14-18(22)25-17(21-14)15-5-4-6-23-15/h4-10H,3H2,1-2H3/b14-9-
InChIKeyLYHIMQNHJHMRHR-ZROIWOOFSA-N
MW563.13 g/mol
LogP5.01
Rot. Bonds5

About (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one

(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one (PubChem CID 19663543) has the molecular formula C18H15I2NO4 and a molecular weight of 563.13 g/mol. Its IUPAC name is (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
PubChem CID19663543
Molecular FormulaC18H15I2NO4
Molecular Weight563.13 g/mol
Exact Mass562.91
IUPAC Name(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
SMILESCCC(C)Oc1c(I)cc(/C=C2\N=C(c3ccco3)OC2=O)cc1I
InChIInChI=1S/C18H15I2NO4/c1-3-10(2)24-16-12(19)7-11(8-13(16)20)9-14-18(22)25-17(21-14)15-5-4-6-23-15/h4-10H,3H2,1-2H3/b14-9-
InChIKeyLYHIMQNHJHMRHR-ZROIWOOFSA-N
XLogP5.01
TPSA61.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.13
LogP ≤ 55.01
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

(4Z)-2-(furan-2-yl)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19663497
(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668160
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-1,3-oxazol-5-one
CID 19671451
[4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate
CID 4606667
[4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate
CID 6162634
(4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663247
(4Z)-4-[(2-butan-2-yloxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663541
(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663366
(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 19674422
[4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 3589004
methyl 2-[2-ethoxy-4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-iodophenoxy]acetate
CID 1017117
ethyl 2-[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 1017130

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one (CID 19663543) is (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one is CCC(C)Oc1c(I)cc(/C=C2\N=C(c3ccco3)OC2=O)cc1I.
What is the InChIKey of (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
The InChIKey is LYHIMQNHJHMRHR-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H15I2NO4/c1-3-10(2)24-16-12(19)7-11(8-13(16)20)9-14-18(22)25-17(21-14)15-5-4-6-23-15/h4-10H,3H2,1-2H3/b14-9-.
What are the key properties of (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?
(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one has a molecular weight of 563.13 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one is sourced from PubChem (CID 19663543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).