(2S)-2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid

C22H25NO5 — CID 11234452

About (2S)-2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid

(2S)-2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid (PubChem CID 11234452) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (2S)-2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid
• PubChem CID: 11234452
• Molecular Formula: C22H25NO5
• Molecular Weight: 383.44 g/mol
• Exact Mass: 383.17
• IUPAC Name: (2S)-2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid
• SMILES: CCCc1cc2c(=O)n(C)oc2c(CCC)c1O[C@H](C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H25NO5/c1-4-9-15-13-17-20(28-23(3)21(17)24)16(10-5-2)18(15)27-19(22(25)26)14-11-7-6-8-12-14/h6-8,11-13,19H,4-5,9-10H2,1-3H3,(H,25,26)/t19-/m0/s1
• InChIKey: LODDUXNJHHRABT-IBGZPJMESA-N
• XLogP: 4.24
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.44
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid?

The IUPAC name of (2S)-2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid (CID 11234452) is (2S)-2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid.

What is the SMILES notation for (2S)-2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid?

The canonical SMILES for (2S)-2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid is CCCc1cc2c(=O)n(C)oc2c(CCC)c1O[C@H](C(=O)O)c1ccccc1.

What is the InChIKey of (2S)-2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid?

The InChIKey is LODDUXNJHHRABT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25NO5/c1-4-9-15-13-17-20(28-23(3)21(17)24)16(10-5-2)18(15)27-19(22(25)26)14-11-7-6-8-12-14/h6-8,11-13,19H,4-5,9-10H2,1-3H3,(H,25,26)/t19-/m0/s1.

What are the key properties of (2S)-2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid?

(2S)-2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid has a molecular weight of 383.44 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-phenylacetic acid is sourced from PubChem (CID 11234452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).