(4Z)-4-[(3,5-diiodo-4-propoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one

C19H14FI2NO3 — CID 19668795

IUPAC(4Z)-4-[(3,5-diiodo-4-propoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
SMILESCCCOc1c(I)cc(/C=C2\N=C(c3ccccc3F)OC2=O)cc1I
InChIInChI=1S/C19H14FI2NO3/c1-2-7-25-17-14(21)8-11(9-15(17)22)10-16-19(24)26-18(23-16)12-5-3-4-6-13(12)20/h3-6,8-10H,2,7H2,1H3/b16-10-
InChIKeyYFOSMLIMGOSXQC-YBEGLDIGSA-N
MW577.13 g/mol
LogP5.17
Rot. Bonds5

About (4Z)-4-[(3,5-diiodo-4-propoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one

(4Z)-4-[(3,5-diiodo-4-propoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 19668795) has the molecular formula C19H14FI2NO3 and a molecular weight of 577.13 g/mol. Its IUPAC name is (4Z)-4-[(3,5-diiodo-4-propoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3,5-diiodo-4-propoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
PubChem CID19668795
Molecular FormulaC19H14FI2NO3
Molecular Weight577.13 g/mol
Exact Mass576.90
IUPAC Name(4Z)-4-[(3,5-diiodo-4-propoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
SMILESCCCOc1c(I)cc(/C=C2\N=C(c3ccccc3F)OC2=O)cc1I
InChIInChI=1S/C19H14FI2NO3/c1-2-7-25-17-14(21)8-11(9-15(17)22)10-16-19(24)26-18(23-16)12-5-3-4-6-13(12)20/h3-6,8-10H,2,7H2,1H3/b16-10-
InChIKeyYFOSMLIMGOSXQC-YBEGLDIGSA-N
XLogP5.17
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.13
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-fluorophenyl)-4-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19668819
(4Z)-4-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668857
(4Z)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668922
(4Z)-4-[[3-ethoxy-5-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668963
2-(2-fluorophenyl)-4-[[3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 2875345
[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 3983661
2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3521639
(4Z)-2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6514653
2-(2-fluorophenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3276360
(4Z)-2-(2-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1270679
(4E)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 75460170
(4Z)-4-[(4-butoxy-3-ethoxy-5-iodophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 11838030

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-diiodo-4-propoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3,5-diiodo-4-propoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one (CID 19668795) is (4Z)-4-[(3,5-diiodo-4-propoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3,5-diiodo-4-propoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3,5-diiodo-4-propoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one is CCCOc1c(I)cc(/C=C2\N=C(c3ccccc3F)OC2=O)cc1I.
What is the InChIKey of (4Z)-4-[(3,5-diiodo-4-propoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one?
The InChIKey is YFOSMLIMGOSXQC-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H14FI2NO3/c1-2-7-25-17-14(21)8-11(9-15(17)22)10-16-19(24)26-18(23-16)12-5-3-4-6-13(12)20/h3-6,8-10H,2,7H2,1H3/b16-10-.
What are the key properties of (4Z)-4-[(3,5-diiodo-4-propoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3,5-diiodo-4-propoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 577.13 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,5-diiodo-4-propoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19668795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).