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

C30H28BrNO9 — CID 126198871

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

[4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126198871) has the molecular formula C30H28BrNO9 and a molecular weight of 626.46 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 126198871
• Molecular Formula: C30H28BrNO9
• Molecular Weight: 626.46 g/mol
• Exact Mass: 625.09
• IUPAC Name: [4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• SMILES: CCOc1ccc(C2=N/C(=C\c3cc(Br)ccc3OC(=O)c3cc(OC)c(OC)c(OC)c3)C(=O)O2)cc1OCC
• InChI: InChI=1S/C30H28BrNO9/c1-6-38-23-10-8-17(14-24(23)39-7-2)28-32-21(30(34)41-28)13-18-12-20(31)9-11-22(18)40-29(33)19-15-25(35-3)27(37-5)26(16-19)36-4/h8-16H,6-7H2,1-5H3/b21-13-
• InChIKey: DEIRRHXAMUNYFJ-BKUYFWCQSA-N
• XLogP: 5.84
• TPSA: 111.11 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.46
LogP ≤ 5	5.84
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 [4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 126198871) is [4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

What is the SMILES notation for [4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The canonical SMILES for [4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is CCOc1ccc(C2=N/C(=C\c3cc(Br)ccc3OC(=O)c3cc(OC)c(OC)c(OC)c3)C(=O)O2)cc1OCC.

What is the InChIKey of [4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The InChIKey is DEIRRHXAMUNYFJ-BKUYFWCQSA-N. The full InChI is InChI=1S/C30H28BrNO9/c1-6-38-23-10-8-17(14-24(23)39-7-2)28-32-21(30(34)41-28)13-18-12-20(31)9-11-22(18)40-29(33)19-15-25(35-3)27(37-5)26(16-19)36-4/h8-16H,6-7H2,1-5H3/b21-13-.

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

[4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 626.46 g/mol, XLogP of 5.84, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126198871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).