2-ethoxy-6-[5-methoxy-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hex-5-enoic acid

C27H31NO6 — CID 69246660

About 2-ethoxy-6-[5-methoxy-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hex-5-enoic acid

2-ethoxy-6-[5-methoxy-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hex-5-enoic acid (PubChem CID 69246660) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-ethoxy-6-[5-methoxy-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hex-5-enoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-6-[5-methoxy-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hex-5-enoic acid
• PubChem CID: 69246660
• Molecular Formula: C27H31NO6
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.22
• IUPAC Name: 2-ethoxy-6-[5-methoxy-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hex-5-enoic acid
• SMILES: CCOC(CCC=Cc1cc(OC)ccc1OCCc1nc(-c2ccccc2)oc1C)C(=O)O
• InChI: InChI=1S/C27H31NO6/c1-4-32-25(27(29)30)13-9-8-12-21-18-22(31-3)14-15-24(21)33-17-16-23-19(2)34-26(28-23)20-10-6-5-7-11-20/h5-8,10-12,14-15,18,25H,4,9,13,16-17H2,1-3H3,(H,29,30)
• InChIKey: BRSWUNGHTPWTLV-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[5-methoxy-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hex-5-enoic acid?

The IUPAC name of 2-ethoxy-6-[5-methoxy-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hex-5-enoic acid (CID 69246660) is 2-ethoxy-6-[5-methoxy-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hex-5-enoic acid.

What is the SMILES notation for 2-ethoxy-6-[5-methoxy-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hex-5-enoic acid?

The canonical SMILES for 2-ethoxy-6-[5-methoxy-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hex-5-enoic acid is CCOC(CCC=Cc1cc(OC)ccc1OCCc1nc(-c2ccccc2)oc1C)C(=O)O.

What is the InChIKey of 2-ethoxy-6-[5-methoxy-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hex-5-enoic acid?

The InChIKey is BRSWUNGHTPWTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO6/c1-4-32-25(27(29)30)13-9-8-12-21-18-22(31-3)14-15-24(21)33-17-16-23-19(2)34-26(28-23)20-10-6-5-7-11-20/h5-8,10-12,14-15,18,25H,4,9,13,16-17H2,1-3H3,(H,29,30).

What are the key properties of 2-ethoxy-6-[5-methoxy-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hex-5-enoic acid?

2-ethoxy-6-[5-methoxy-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hex-5-enoic acid has a molecular weight of 465.55 g/mol, XLogP of 5.56, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-6-[5-methoxy-2-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hex-5-enoic acid is sourced from PubChem (CID 69246660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).