[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate

C23H20ClNO6 — CID 24657534

About [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate

[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate (PubChem CID 24657534) has the molecular formula C23H20ClNO6 and a molecular weight of 441.87 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
• PubChem CID: 24657534
• Molecular Formula: C23H20ClNO6
• Molecular Weight: 441.87 g/mol
• Exact Mass: 441.10
• IUPAC Name: [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
• SMILES: COc1ccc(-c2nc(COC(=O)/C=C/c3cc(Cl)c4c(c3)OCCCO4)co2)cc1
• InChI: InChI=1S/C23H20ClNO6/c1-27-18-6-4-16(5-7-18)23-25-17(14-31-23)13-30-21(26)8-3-15-11-19(24)22-20(12-15)28-9-2-10-29-22/h3-8,11-12,14H,2,9-10,13H2,1H3/b8-3+
• InChIKey: PYIGMRQJKWEFFN-FPYGCLRLSA-N
• XLogP: 4.92
• TPSA: 80.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.87
LogP ≤ 5	4.92
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 [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?

The IUPAC name of [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate (CID 24657534) is [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate.

What is the SMILES notation for [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?

The canonical SMILES for [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate is COc1ccc(-c2nc(COC(=O)/C=C/c3cc(Cl)c4c(c3)OCCCO4)co2)cc1.

What is the InChIKey of [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?

The InChIKey is PYIGMRQJKWEFFN-FPYGCLRLSA-N. The full InChI is InChI=1S/C23H20ClNO6/c1-27-18-6-4-16(5-7-18)23-25-17(14-31-23)13-30-21(26)8-3-15-11-19(24)22-20(12-15)28-9-2-10-29-22/h3-8,11-12,14H,2,9-10,13H2,1H3/b8-3+.

What are the key properties of [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?

[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate has a molecular weight of 441.87 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate is sourced from PubChem (CID 24657534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).