2-[4-[3-fluoro-4-[3-methyl-4-[2-[(1R)-1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid

C30H32FNO6 — CID 157104153

About 2-[4-[3-fluoro-4-[3-methyl-4-[2-[(1R)-1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid

2-[4-[3-fluoro-4-[3-methyl-4-[2-[(1R)-1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid (PubChem CID 157104153) has the molecular formula C30H32FNO6 and a molecular weight of 521.59 g/mol. Its IUPAC name is 2-[4-[3-fluoro-4-[3-methyl-4-[2-[(1R)-1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-fluoro-4-[3-methyl-4-[2-[(1R)-1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid
• PubChem CID: 157104153
• Molecular Formula: C30H32FNO6
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.22
• IUPAC Name: 2-[4-[3-fluoro-4-[3-methyl-4-[2-[(1R)-1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid
• SMILES: Cc1ccccc1[C@@H](C)OC(=O)Cc1c(C)noc1-c1ccc(C23CCC(CC(=O)O)(CC2)OC3)cc1F
• InChI: InChI=1S/C30H32FNO6/c1-18-6-4-5-7-22(18)20(3)37-27(35)15-24-19(2)32-38-28(24)23-9-8-21(14-25(23)31)29-10-12-30(13-11-29,36-17-29)16-26(33)34/h4-9,14,20H,10-13,15-17H2,1-3H3,(H,33,34)/t20-,29?,30?/m1/s1
• InChIKey: AGCNTMFLEFIBGY-FFOPBDDTSA-N
• XLogP: 6.00
• TPSA: 98.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-fluoro-4-[3-methyl-4-[2-[(1R)-1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid?

The IUPAC name of 2-[4-[3-fluoro-4-[3-methyl-4-[2-[(1R)-1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid (CID 157104153) is 2-[4-[3-fluoro-4-[3-methyl-4-[2-[(1R)-1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-fluoro-4-[3-methyl-4-[2-[(1R)-1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid?

The canonical SMILES for 2-[4-[3-fluoro-4-[3-methyl-4-[2-[(1R)-1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid is Cc1ccccc1[C@@H](C)OC(=O)Cc1c(C)noc1-c1ccc(C23CCC(CC(=O)O)(CC2)OC3)cc1F.

What is the InChIKey of 2-[4-[3-fluoro-4-[3-methyl-4-[2-[(1R)-1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid?

The InChIKey is AGCNTMFLEFIBGY-FFOPBDDTSA-N. The full InChI is InChI=1S/C30H32FNO6/c1-18-6-4-5-7-22(18)20(3)37-27(35)15-24-19(2)32-38-28(24)23-9-8-21(14-25(23)31)29-10-12-30(13-11-29,36-17-29)16-26(33)34/h4-9,14,20H,10-13,15-17H2,1-3H3,(H,33,34)/t20-,29?,30?/m1/s1.

What are the key properties of 2-[4-[3-fluoro-4-[3-methyl-4-[2-[(1R)-1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid?

2-[4-[3-fluoro-4-[3-methyl-4-[2-[(1R)-1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid has a molecular weight of 521.59 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-fluoro-4-[3-methyl-4-[2-[(1R)-1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid is sourced from PubChem (CID 157104153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).