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

C16H12N2O6 — CID 6262034

IUPAC(4E)-2-(2-methoxy-5-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc([N+](=O)[O-])cc1C1=N/C(=C/c2ccc(C)o2)C(=O)O1
InChIInChI=1S/C16H12N2O6/c1-9-3-5-11(23-9)8-13-16(19)24-15(17-13)12-7-10(18(20)21)4-6-14(12)22-2/h3-8H,1-2H3/b13-8+
InChIKeyOLSZEJOFILKOIY-MDWZMJQESA-N
MW328.28 g/mol
LogP2.85
Rot. Bonds4

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

(4E)-2-(2-methoxy-5-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 6262034) has the molecular formula C16H12N2O6 and a molecular weight of 328.28 g/mol. Its IUPAC name is (4E)-2-(2-methoxy-5-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-methoxy-5-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one
PubChem CID6262034
Molecular FormulaC16H12N2O6
Molecular Weight328.28 g/mol
Exact Mass328.07
IUPAC Name(4E)-2-(2-methoxy-5-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc([N+](=O)[O-])cc1C1=N/C(=C/c2ccc(C)o2)C(=O)O1
InChIInChI=1S/C16H12N2O6/c1-9-3-5-11(23-9)8-13-16(19)24-15(17-13)12-7-10(18(20)21)4-6-14(12)22-2/h3-8H,1-2H3/b13-8+
InChIKeyOLSZEJOFILKOIY-MDWZMJQESA-N
XLogP2.85
TPSA104.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.85
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

(4Z)-2-(2-chloro-5-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 19672081
(4E)-4-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 5293309
4-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 3109540
(4E)-4-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 805741
2-(2-methoxy-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5054644
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one
CID 6242802
4-[(3-fluorophenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one
CID 4073234
4-[(5-methylfuran-2-yl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 3964122
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 6041246
2-(5-bromo-2-methoxyphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4224667
(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666696
2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 3425018

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-methoxy-5-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2-methoxy-5-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one (CID 6262034) is (4E)-2-(2-methoxy-5-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2-methoxy-5-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2-methoxy-5-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one is COc1ccc([N+](=O)[O-])cc1C1=N/C(=C/c2ccc(C)o2)C(=O)O1.
What is the InChIKey of (4E)-2-(2-methoxy-5-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is OLSZEJOFILKOIY-MDWZMJQESA-N. The full InChI is InChI=1S/C16H12N2O6/c1-9-3-5-11(23-9)8-13-16(19)24-15(17-13)12-7-10(18(20)21)4-6-14(12)22-2/h3-8H,1-2H3/b13-8+.
What are the key properties of (4E)-2-(2-methoxy-5-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(2-methoxy-5-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 328.28 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-methoxy-5-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6262034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).