[2-ethoxy-4-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C29H25NO10 — CID 126201868

About [2-ethoxy-4-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[2-ethoxy-4-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 126201868) has the molecular formula C29H25NO10 and a molecular weight of 547.52 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 126201868
• Molecular Formula: C29H25NO10
• Molecular Weight: 547.52 g/mol
• Exact Mass: 547.15
• IUPAC Name: [2-ethoxy-4-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• SMILES: CCOc1cc(/C=C2\N=C(c3cc(OC)c(OC)c(OC)c3)OC2=O)ccc1OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H25NO10/c1-5-36-22-11-16(6-8-21(22)39-28(31)17-7-9-20-23(12-17)38-15-37-20)10-19-29(32)40-27(30-19)18-13-24(33-2)26(35-4)25(14-18)34-3/h6-14H,5,15H2,1-4H3/b19-10-
• InChIKey: UPCVDDFUQCGQEL-GRSHGNNSSA-N
• XLogP: 4.40
• TPSA: 120.34 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.52
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The IUPAC name of [2-ethoxy-4-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 126201868) is [2-ethoxy-4-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [2-ethoxy-4-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [2-ethoxy-4-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is CCOc1cc(/C=C2\N=C(c3cc(OC)c(OC)c(OC)c3)OC2=O)ccc1OC(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [2-ethoxy-4-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The InChIKey is UPCVDDFUQCGQEL-GRSHGNNSSA-N. The full InChI is InChI=1S/C29H25NO10/c1-5-36-22-11-16(6-8-21(22)39-28(31)17-7-9-20-23(12-17)38-15-37-20)10-19-29(32)40-27(30-19)18-13-24(33-2)26(35-4)25(14-18)34-3/h6-14H,5,15H2,1-4H3/b19-10-.

What are the key properties of [2-ethoxy-4-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

[2-ethoxy-4-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 547.52 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126201868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).