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

C21H20INO3 — CID 19671550

IUPAC(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
SMILESCCCCOc1ccc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)cc1
InChIInChI=1S/C21H20INO3/c1-3-4-11-25-17-8-5-15(6-9-17)13-19-21(24)26-20(23-19)16-7-10-18(22)14(2)12-16/h5-10,12-13H,3-4,11H2,1-2H3/b19-13-
InChIKeyYKRBAHYSVZGYQR-UYRXBGFRSA-N
MW461.30 g/mol
LogP5.12
Rot. Bonds6

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

(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19671550) has the molecular formula C21H20INO3 and a molecular weight of 461.30 g/mol. Its IUPAC name is (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
PubChem CID19671550
Molecular FormulaC21H20INO3
Molecular Weight461.30 g/mol
Exact Mass461.05
IUPAC Name(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
SMILESCCCCOc1ccc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)cc1
InChIInChI=1S/C21H20INO3/c1-3-4-11-25-17-8-5-15(6-9-17)13-19-21(24)26-20(23-19)16-7-10-18(22)14(2)12-16/h5-10,12-13H,3-4,11H2,1-2H3/b19-13-
InChIKeyYKRBAHYSVZGYQR-UYRXBGFRSA-N
XLogP5.12
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.30
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19670997
(4Z)-4-[(2-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671930
4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
4-[(4-butoxyphenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 3615447
(4E)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377
(4Z)-2-(4-iodo-3-methylphenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671608
(4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671807
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671371
(4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6046867
(4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6174974
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668255

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (CID 19671550) is (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is CCCCOc1ccc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)cc1.
What is the InChIKey of (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is YKRBAHYSVZGYQR-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H20INO3/c1-3-4-11-25-17-8-5-15(6-9-17)13-19-21(24)26-20(23-19)16-7-10-18(22)14(2)12-16/h5-10,12-13H,3-4,11H2,1-2H3/b19-13-.
What are the key properties of (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 461.30 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19671550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).