ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate

C26H22BrNO6 — CID 19674884

About ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate

ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate (PubChem CID 19674884) has the molecular formula C26H22BrNO6 and a molecular weight of 524.37 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
• PubChem CID: 19674884
• Molecular Formula: C26H22BrNO6
• Molecular Weight: 524.37 g/mol
• Exact Mass: 523.06
• IUPAC Name: ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(Br)cc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc1OCC
• InChI: InChI=1S/C26H22BrNO6/c1-3-31-22-13-16(11-20(27)24(22)33-15-23(29)32-4-2)12-21-26(30)34-25(28-21)19-10-9-17-7-5-6-8-18(17)14-19/h5-14H,3-4,15H2,1-2H3/b21-12-
• InChIKey: DIFLOVNDNFTFGG-MTJSOVHGSA-N
• XLogP: 5.29
• TPSA: 83.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.37
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate (CID 19674884) is ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate is CCOC(=O)COc1c(Br)cc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc1OCC.

What is the InChIKey of ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate?

The InChIKey is DIFLOVNDNFTFGG-MTJSOVHGSA-N. The full InChI is InChI=1S/C26H22BrNO6/c1-3-31-22-13-16(11-20(27)24(22)33-15-23(29)32-4-2)12-21-26(30)34-25(28-21)19-10-9-17-7-5-6-8-18(17)14-19/h5-14H,3-4,15H2,1-2H3/b21-12-.

What are the key properties of ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate?

ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate has a molecular weight of 524.37 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 19674884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).