[2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate

C25H21NO7 — CID 126195545

IUPAC[2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
SMILESCCOc1ccc(C2=N/C(=C\c3ccccc3OC(=O)c3ccco3)C(=O)O2)cc1OCC
InChIInChI=1S/C25H21NO7/c1-3-29-20-12-11-17(15-22(20)30-4-2)23-26-18(24(27)33-23)14-16-8-5-6-9-19(16)32-25(28)21-10-7-13-31-21/h5-15H,3-4H2,1-2H3/b18-14-
InChIKeyPDCPHZGYHLSSSU-JXAWBTAJSA-N
MW447.44 g/mol
LogP4.64
Rot. Bonds8

About [2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate

[2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 126195545) has the molecular formula C25H21NO7 and a molecular weight of 447.44 g/mol. Its IUPAC name is [2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID126195545
Molecular FormulaC25H21NO7
Molecular Weight447.44 g/mol
Exact Mass447.13
IUPAC Name[2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
SMILESCCOc1ccc(C2=N/C(=C\c3ccccc3OC(=O)c3ccco3)C(=O)O2)cc1OCC
InChIInChI=1S/C25H21NO7/c1-3-29-20-12-11-17(15-22(20)30-4-2)23-26-18(24(27)33-23)14-16-8-5-6-9-19(16)32-25(28)21-10-7-13-31-21/h5-15H,3-4H2,1-2H3/b18-14-
InChIKeyPDCPHZGYHLSSSU-JXAWBTAJSA-N
XLogP4.64
TPSA96.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126199405
[2-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 2897192
[2-ethoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 2279793
[4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 126196972
[4-bromo-2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate
CID 2896757
[4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126198871
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 6269498
2-(3-bromo-4-methoxyphenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5106491
2-(3,4-diethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4297611
(4Z)-4-[(2-ethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 6509942
(4Z)-2-(3-bromophenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353722
(4E)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one
CID 2432372

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate (CID 126195545) is [2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate is CCOc1ccc(C2=N/C(=C\c3ccccc3OC(=O)c3ccco3)C(=O)O2)cc1OCC.
What is the InChIKey of [2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is PDCPHZGYHLSSSU-JXAWBTAJSA-N. The full InChI is InChI=1S/C25H21NO7/c1-3-29-20-12-11-17(15-22(20)30-4-2)23-26-18(24(27)33-23)14-16-8-5-6-9-19(16)32-25(28)21-10-7-13-31-21/h5-15H,3-4H2,1-2H3/b18-14-.
What are the key properties of [2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate?
[2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 447.44 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 126195545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).