(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one

C17H15NO5 — CID 108935792

IUPAC(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
SMILESCOc1ccc(CC2=N/C(=C/c3ccco3)C(=O)O2)cc1OC
InChIInChI=1S/C17H15NO5/c1-20-14-6-5-11(8-15(14)21-2)9-16-18-13(17(19)23-16)10-12-4-3-7-22-12/h3-8,10H,9H2,1-2H3/b13-10+
InChIKeyQEXMXCIPJNMSJA-JLHYYAGUSA-N
MW313.31 g/mol
LogP2.84
Rot. Bonds5

About (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one

(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 108935792) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
PubChem CID108935792
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
SMILESCOc1ccc(CC2=N/C(=C/c3ccco3)C(=O)O2)cc1OC
InChIInChI=1S/C17H15NO5/c1-20-14-6-5-11(8-15(14)21-2)9-16-18-13(17(19)23-16)10-12-4-3-7-22-12/h3-8,10H,9H2,1-2H3/b13-10+
InChIKeyQEXMXCIPJNMSJA-JLHYYAGUSA-N
XLogP2.84
TPSA70.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937736
(4Z)-2-[(4-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936881
(4E)-2-(2,6-dimethoxyphenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 108935787
(4E)-2-[(4-chlorophenyl)methyl]-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937658
(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-one
CID 108937321
(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108937130
(4E)-2-(5-chloro-2-methoxyphenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 6520824
(4E)-2-benzyl-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937318
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108937570
(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108936708
2-[(3,4-dimethoxyphenyl)methyl]furan
CID 71735507
(4E)-2-[2-(furan-2-yl)ethyl]-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936228

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one (CID 108935792) is (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one is COc1ccc(CC2=N/C(=C/c3ccco3)C(=O)O2)cc1OC.
What is the InChIKey of (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is QEXMXCIPJNMSJA-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H15NO5/c1-20-14-6-5-11(8-15(14)21-2)9-16-18-13(17(19)23-16)10-12-4-3-7-22-12/h3-8,10H,9H2,1-2H3/b13-10+.
What are the key properties of (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one?
(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 313.31 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 108935792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).