(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one

C20H17IN2O6 — CID 19664807

IUPAC(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc(I)c1OCC
InChIInChI=1S/C20H17IN2O6/c1-3-27-17-11-12(9-15(21)18(17)28-4-2)10-16-20(24)29-19(22-16)13-5-7-14(8-6-13)23(25)26/h5-11H,3-4H2,1-2H3/b16-10-
InChIKeyCJZHTQQPAZFNHB-YBEGLDIGSA-N
MW508.27 g/mol
LogP4.34
Rot. Bonds7

About (4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one

(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19664807) has the molecular formula C20H17IN2O6 and a molecular weight of 508.27 g/mol. Its IUPAC name is (4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
PubChem CID19664807
Molecular FormulaC20H17IN2O6
Molecular Weight508.27 g/mol
Exact Mass508.01
IUPAC Name(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc(I)c1OCC
InChIInChI=1S/C20H17IN2O6/c1-3-27-17-11-12(9-15(21)18(17)28-4-2)10-16-20(24)29-19(22-16)13-5-7-14(8-6-13)23(25)26/h5-11H,3-4H2,1-2H3/b16-10-
InChIKeyCJZHTQQPAZFNHB-YBEGLDIGSA-N
XLogP4.34
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.27
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(4Z)-4-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665592
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6536305
(4Z)-4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19664940
[2-ethoxy-6-iodo-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19665102
(4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665605
4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 4297588
(4Z)-4-[[3-chloro-5-ethoxy-4-[(2-iodophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19665045
ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19664666
(4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19665112
(4Z)-4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662058
(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19664828
(4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671910

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (CID 19664807) is (4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc(I)c1OCC.
What is the InChIKey of (4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is CJZHTQQPAZFNHB-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H17IN2O6/c1-3-27-17-11-12(9-15(21)18(17)28-4-2)10-16-20(24)29-19(22-16)13-5-7-14(8-6-13)23(25)26/h5-11H,3-4H2,1-2H3/b16-10-.
What are the key properties of (4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 508.27 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19664807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).