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

C27H21NO9 — CID 126195468

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

[2-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 126195468) has the molecular formula C27H21NO9 and a molecular weight of 503.46 g/mol. Its IUPAC name is [2-[(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-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 126195468
• Molecular Formula: C27H21NO9
• Molecular Weight: 503.46 g/mol
• Exact Mass: 503.12
• IUPAC Name: [2-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• SMILES: COc1cc(C2=N/C(=C\c3ccccc3OC(=O)c3ccc4c(c3)OCO4)C(=O)O2)cc(OC)c1OC
• InChI: InChI=1S/C27H21NO9/c1-31-22-12-17(13-23(32-2)24(22)33-3)25-28-18(27(30)37-25)10-15-6-4-5-7-19(15)36-26(29)16-8-9-20-21(11-16)35-14-34-20/h4-13H,14H2,1-3H3/b18-10-
• InChIKey: NCOHIZCZPLTTOU-ZDLGFXPLSA-N
• XLogP: 4.00
• TPSA: 111.11 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.46
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[(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-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 126195468) is [2-[(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-[(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-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is COc1cc(C2=N/C(=C\c3ccccc3OC(=O)c3ccc4c(c3)OCO4)C(=O)O2)cc(OC)c1OC.

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

The InChIKey is NCOHIZCZPLTTOU-ZDLGFXPLSA-N. The full InChI is InChI=1S/C27H21NO9/c1-31-22-12-17(13-23(32-2)24(22)33-3)25-28-18(27(30)37-25)10-15-6-4-5-7-19(15)36-26(29)16-8-9-20-21(11-16)35-14-34-20/h4-13H,14H2,1-3H3/b18-10-.

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

[2-[(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 503.46 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(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 126195468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).