2-[4-[4-[5-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid

C29H30ClFN2O5 — CID 161265455

About 2-[4-[4-[5-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid

2-[4-[4-[5-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid (PubChem CID 161265455) has the molecular formula C29H30ClFN2O5 and a molecular weight of 541.02 g/mol. Its IUPAC name is 2-[4-[4-[5-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[5-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid
• PubChem CID: 161265455
• Molecular Formula: C29H30ClFN2O5
• Molecular Weight: 541.02 g/mol
• Exact Mass: 540.18
• IUPAC Name: 2-[4-[4-[5-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ccc(C34CCC(CC(=O)O)(CC3)OC4)c(F)c2)cnn1C)c1ccccc1Cl
• InChI: InChI=1S/C29H30ClFN2O5/c1-18(20-5-3-4-6-23(20)30)38-27(36)14-25-21(16-32-33(25)2)19-7-8-22(24(31)13-19)28-9-11-29(12-10-28,37-17-28)15-26(34)35/h3-8,13,16,18H,9-12,14-15,17H2,1-2H3,(H,34,35)/t18-,28?,29?/m1/s1
• InChIKey: VDCSDOPCPGDKCC-LCIRKBKPSA-N
• XLogP: 5.78
• TPSA: 90.65 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	541.02
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid?

The IUPAC name of 2-[4-[4-[5-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid (CID 161265455) is 2-[4-[4-[5-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[4-[5-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid?

The canonical SMILES for 2-[4-[4-[5-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid is C[C@@H](OC(=O)Cc1c(-c2ccc(C34CCC(CC(=O)O)(CC3)OC4)c(F)c2)cnn1C)c1ccccc1Cl.

What is the InChIKey of 2-[4-[4-[5-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid?

The InChIKey is VDCSDOPCPGDKCC-LCIRKBKPSA-N. The full InChI is InChI=1S/C29H30ClFN2O5/c1-18(20-5-3-4-6-23(20)30)38-27(36)14-25-21(16-32-33(25)2)19-7-8-22(24(31)13-19)28-9-11-29(12-10-28,37-17-28)15-26(34)35/h3-8,13,16,18H,9-12,14-15,17H2,1-2H3,(H,34,35)/t18-,28?,29?/m1/s1.

What are the key properties of 2-[4-[4-[5-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid?

2-[4-[4-[5-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid has a molecular weight of 541.02 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[5-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid is sourced from PubChem (CID 161265455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).