(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one

C19H16N2O6 — CID 6242802

IUPAC(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one
SMILESCCOc1ccc(/C=C2/N=C(c3cc([N+](=O)[O-])ccc3OC)OC2=O)cc1
InChIInChI=1S/C19H16N2O6/c1-3-26-14-7-4-12(5-8-14)10-16-19(22)27-18(20-16)15-11-13(21(23)24)6-9-17(15)25-2/h4-11H,3H2,1-2H3/b16-10+
InChIKeyNLXONUJAURMERZ-MHWRWJLKSA-N
MW368.35 g/mol
LogP3.35
Rot. Bonds6

About (4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one

(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 6242802) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is (4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one
PubChem CID6242802
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one
SMILESCCOc1ccc(/C=C2/N=C(c3cc([N+](=O)[O-])ccc3OC)OC2=O)cc1
InChIInChI=1S/C19H16N2O6/c1-3-26-14-7-4-12(5-8-14)10-16-19(22)27-18(20-16)15-11-13(21(23)24)6-9-17(15)25-2/h4-11H,3H2,1-2H3/b16-10+
InChIKeyNLXONUJAURMERZ-MHWRWJLKSA-N
XLogP3.35
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(5-chloro-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4208145
(4E)-2-(5-bromo-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6241341
2-(2-methoxy-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5054644
4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2896918
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 6041246
4-[(3-fluorophenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one
CID 4073234
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 6148042
(4E)-2-(2-methoxy-5-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 6262034
(4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672116
2-(2-chloro-5-nitrophenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3807424
(4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 6078479
2-(5-bromo-2-methoxyphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4224667

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one (CID 6242802) is (4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one is CCOc1ccc(/C=C2/N=C(c3cc([N+](=O)[O-])ccc3OC)OC2=O)cc1.
What is the InChIKey of (4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is NLXONUJAURMERZ-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-3-26-14-7-4-12(5-8-14)10-16-19(22)27-18(20-16)15-11-13(21(23)24)6-9-17(15)25-2/h4-11H,3H2,1-2H3/b16-10+.
What are the key properties of (4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one?
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 368.35 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6242802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).