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

C29H27NO5 — CID 58539660

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

2-[4-[4-[3-methyl-4-[2-[1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (PubChem CID 58539660) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-[4-[4-[3-methyl-4-[2-[1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[3-methyl-4-[2-[1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
• PubChem CID: 58539660
• Molecular Formula: C29H27NO5
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.19
• IUPAC Name: 2-[4-[4-[3-methyl-4-[2-[1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
• SMILES: Cc1ccccc1C(C)OC(=O)Cc1c(C)noc1-c1ccc(-c2ccc(CC(=O)O)cc2)cc1
• InChI: InChI=1S/C29H27NO5/c1-18-6-4-5-7-25(18)20(3)34-28(33)17-26-19(2)30-35-29(26)24-14-12-23(13-15-24)22-10-8-21(9-11-22)16-27(31)32/h4-15,20H,16-17H2,1-3H3,(H,31,32)
• InChIKey: BGRUNRADVUERLK-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 89.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[3-methyl-4-[2-[1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (CID 58539660) is 2-[4-[4-[3-methyl-4-[2-[1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[4-[3-methyl-4-[2-[1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is Cc1ccccc1C(C)OC(=O)Cc1c(C)noc1-c1ccc(-c2ccc(CC(=O)O)cc2)cc1.

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

The InChIKey is BGRUNRADVUERLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO5/c1-18-6-4-5-7-25(18)20(3)34-28(33)17-26-19(2)30-35-29(26)24-14-12-23(13-15-24)22-10-8-21(9-11-22)16-27(31)32/h4-15,20H,16-17H2,1-3H3,(H,31,32).

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

2-[4-[4-[3-methyl-4-[2-[1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid has a molecular weight of 469.54 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-methyl-4-[2-[1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 58539660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).