3-[3-[[2-[4-(1,1-difluoroprop-2-enoxy)-6-methylcyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-ethoxypropanoic acid

C26H35F2NO7 — CID 162579883

About 3-[3-[[2-[4-(1,1-difluoroprop-2-enoxy)-6-methylcyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-ethoxypropanoic acid

3-[3-[[2-[4-(1,1-difluoroprop-2-enoxy)-6-methylcyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-ethoxypropanoic acid (PubChem CID 162579883) has the molecular formula C26H35F2NO7 and a molecular weight of 511.56 g/mol. Its IUPAC name is 3-[3-[[2-[4-(1,1-difluoroprop-2-enoxy)-6-methylcyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-[4-(1,1-difluoroprop-2-enoxy)-6-methylcyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-ethoxypropanoic acid
• PubChem CID: 162579883
• Molecular Formula: C26H35F2NO7
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.24
• IUPAC Name: 3-[3-[[2-[4-(1,1-difluoroprop-2-enoxy)-6-methylcyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-ethoxypropanoic acid
• SMILES: C=CC(F)(F)OC1=CC=C(c2nc(COC3CCCC(OCC(OCC)C(=O)O)C3)c(C)o2)C(C)C1
• InChI: InChI=1S/C26H35F2NO7/c1-5-26(27,28)36-20-10-11-21(16(3)12-20)24-29-22(17(4)35-24)14-33-18-8-7-9-19(13-18)34-15-23(25(30)31)32-6-2/h5,10-11,16,18-19,23H,1,6-9,12-15H2,2-4H3,(H,30,31)
• InChIKey: SWURHIYOPQSOBB-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 100.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[4-(1,1-difluoroprop-2-enoxy)-6-methylcyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-ethoxypropanoic acid?

The IUPAC name of 3-[3-[[2-[4-(1,1-difluoroprop-2-enoxy)-6-methylcyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-ethoxypropanoic acid (CID 162579883) is 3-[3-[[2-[4-(1,1-difluoroprop-2-enoxy)-6-methylcyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[3-[[2-[4-(1,1-difluoroprop-2-enoxy)-6-methylcyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-ethoxypropanoic acid?

The canonical SMILES for 3-[3-[[2-[4-(1,1-difluoroprop-2-enoxy)-6-methylcyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-ethoxypropanoic acid is C=CC(F)(F)OC1=CC=C(c2nc(COC3CCCC(OCC(OCC)C(=O)O)C3)c(C)o2)C(C)C1.

What is the InChIKey of 3-[3-[[2-[4-(1,1-difluoroprop-2-enoxy)-6-methylcyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-ethoxypropanoic acid?

The InChIKey is SWURHIYOPQSOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2NO7/c1-5-26(27,28)36-20-10-11-21(16(3)12-20)24-29-22(17(4)35-24)14-33-18-8-7-9-19(13-18)34-15-23(25(30)31)32-6-2/h5,10-11,16,18-19,23H,1,6-9,12-15H2,2-4H3,(H,30,31).

What are the key properties of 3-[3-[[2-[4-(1,1-difluoroprop-2-enoxy)-6-methylcyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-ethoxypropanoic acid?

3-[3-[[2-[4-(1,1-difluoroprop-2-enoxy)-6-methylcyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-ethoxypropanoic acid has a molecular weight of 511.56 g/mol, XLogP of 5.42, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[4-(1,1-difluoroprop-2-enoxy)-6-methylcyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-ethoxypropanoic acid is sourced from PubChem (CID 162579883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).