(4Z)-2-(4-iodophenyl)-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one

C18H11IN2O4 — CID 1420858

IUPAC(4Z)-2-(4-iodophenyl)-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(I)cc2)=N/C1=C\C=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H11IN2O4/c19-14-9-7-13(8-10-14)17-20-16(18(22)25-17)6-2-4-12-3-1-5-15(11-12)21(23)24/h1-11H/b4-2+,16-6-
InChIKeyWUWCTFCXWNQHPD-HYLYESJESA-N
MW446.20 g/mol
LogP4.10
Rot. Bonds4

About (4Z)-2-(4-iodophenyl)-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one

(4Z)-2-(4-iodophenyl)-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one (PubChem CID 1420858) has the molecular formula C18H11IN2O4 and a molecular weight of 446.20 g/mol. Its IUPAC name is (4Z)-2-(4-iodophenyl)-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-iodophenyl)-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one
PubChem CID1420858
Molecular FormulaC18H11IN2O4
Molecular Weight446.20 g/mol
Exact Mass445.98
IUPAC Name(4Z)-2-(4-iodophenyl)-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(I)cc2)=N/C1=C\C=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H11IN2O4/c19-14-9-7-13(8-10-14)17-20-16(18(22)25-17)6-2-4-12-3-1-5-15(11-12)21(23)24/h1-11H/b4-2+,16-6-
InChIKeyWUWCTFCXWNQHPD-HYLYESJESA-N
XLogP4.10
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.20
LogP ≤ 54.10
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-4-[3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one
CID 921128
(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 591356
(4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 695890
(4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6536594
2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5033416
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 19667216
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6511335
2-(4-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one
CID 1099786
2-(3-iodophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4043629
(4E)-4-[(3-bromophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6074640
4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 4653835

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-iodophenyl)-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-iodophenyl)-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one (CID 1420858) is (4Z)-2-(4-iodophenyl)-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-iodophenyl)-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-iodophenyl)-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(I)cc2)=N/C1=C\C=C\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4Z)-2-(4-iodophenyl)-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one?
The InChIKey is WUWCTFCXWNQHPD-HYLYESJESA-N. The full InChI is InChI=1S/C18H11IN2O4/c19-14-9-7-13(8-10-14)17-20-16(18(22)25-17)6-2-4-12-3-1-5-15(11-12)21(23)24/h1-11H/b4-2+,16-6-.
What are the key properties of (4Z)-2-(4-iodophenyl)-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one?
(4Z)-2-(4-iodophenyl)-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one has a molecular weight of 446.20 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-iodophenyl)-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 1420858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).