2-[3-[[(2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid

C28H26N2O4 — CID 10139047

About 2-[3-[[(2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid

2-[3-[[(2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 10139047) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[3-[[(2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[(2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
• PubChem CID: 10139047
• Molecular Formula: C28H26N2O4
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.19
• IUPAC Name: 2-[3-[[(2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1cccc(CN2CCC[C@@H]2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
• InChI: InChI=1S/C28H26N2O4/c31-25(32)19-33-23-14-7-9-20(17-23)18-30-16-8-15-24(30)28-29-26(21-10-3-1-4-11-21)27(34-28)22-12-5-2-6-13-22/h1-7,9-14,17,24H,8,15-16,18-19H2,(H,31,32)/t24-/m1/s1
• InChIKey: WVTUDMXKOFCUFN-XMMPIXPASA-N
• XLogP: 5.81
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[[(2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid (CID 10139047) is 2-[3-[[(2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[[(2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[[(2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1cccc(CN2CCC[C@@H]2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.

What is the InChIKey of 2-[3-[[(2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid?

The InChIKey is WVTUDMXKOFCUFN-XMMPIXPASA-N. The full InChI is InChI=1S/C28H26N2O4/c31-25(32)19-33-23-14-7-9-20(17-23)18-30-16-8-15-24(30)28-29-26(21-10-3-1-4-11-21)27(34-28)22-12-5-2-6-13-22/h1-7,9-14,17,24H,8,15-16,18-19H2,(H,31,32)/t24-/m1/s1.

What are the key properties of 2-[3-[[(2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid?

2-[3-[[(2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 454.53 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 10139047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).