[2-ethoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate

C24H19NO6 — CID 2279793

IUPAC[2-ethoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
SMILESCCOc1cc(/C=C2/N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)c1ccco1
InChIInChI=1S/C24H19NO6/c1-3-28-21-14-16(9-10-19(21)30-24(27)20-8-5-11-29-20)13-18-23(26)31-22(25-18)17-7-4-6-15(2)12-17/h4-14H,3H2,1-2H3/b18-13+
InChIKeyRAICMZIBZYDZDR-QGOAFFKASA-N
MW417.42 g/mol
LogP4.55
Rot. Bonds6

About [2-ethoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate

[2-ethoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 2279793) has the molecular formula C24H19NO6 and a molecular weight of 417.42 g/mol. Its IUPAC name is [2-ethoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-ethoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID2279793
Molecular FormulaC24H19NO6
Molecular Weight417.42 g/mol
Exact Mass417.12
IUPAC Name[2-ethoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
SMILESCCOc1cc(/C=C2/N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)c1ccco1
InChIInChI=1S/C24H19NO6/c1-3-28-21-14-16(9-10-19(21)30-24(27)20-8-5-11-29-20)13-18-23(26)31-22(25-18)17-7-4-6-15(2)12-17/h4-14H,3H2,1-2H3/b18-13+
InChIKeyRAICMZIBZYDZDR-QGOAFFKASA-N
XLogP4.55
TPSA87.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-ethoxy-4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4223289
[2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 126015744
[2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 126195545
[2-ethoxy-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 46501010
[2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 126015479
[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 26475098
[2-ethoxy-4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 4913334
[2-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
CID 3859759
[2-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methoxybenzoate
CID 4207172
(4E)-4-[(4-ethylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 108936191
[4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate
CID 19669653
[2-ethoxy-4-[(E)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methoxybenzoate
CID 6174089

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-ethoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate (CID 2279793) is [2-ethoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-ethoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-ethoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate is CCOc1cc(/C=C2/N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)c1ccco1.
What is the InChIKey of [2-ethoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is RAICMZIBZYDZDR-QGOAFFKASA-N. The full InChI is InChI=1S/C24H19NO6/c1-3-28-21-14-16(9-10-19(21)30-24(27)20-8-5-11-29-20)13-18-23(26)31-22(25-18)17-7-4-6-15(2)12-17/h4-14H,3H2,1-2H3/b18-13+.
What are the key properties of [2-ethoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate?
[2-ethoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 417.42 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 2279793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).