(2S)-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid

C27H35NO5 — CID 11419635

About (2S)-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid

(2S)-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid (PubChem CID 11419635) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is (2S)-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid
• PubChem CID: 11419635
• Molecular Formula: C27H35NO5
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.25
• IUPAC Name: (2S)-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid
• SMILES: CCCc1cc2c(=O)n(C(C)C)oc2c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
• InChI: InChI=1S/C27H35NO5/c1-7-9-20-15-22-25(33-28(17(5)6)26(22)29)21(10-8-2)23(20)32-24(27(30)31)19-13-11-18(12-14-19)16(3)4/h11-17,24H,7-10H2,1-6H3,(H,30,31)/t24-/m0/s1
• InChIKey: LAFWUMIZQZGZAR-DEOSSOPVSA-N
• XLogP: 6.41
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.58
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid?

The IUPAC name of (2S)-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid (CID 11419635) is (2S)-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid.

What is the SMILES notation for (2S)-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid?

The canonical SMILES for (2S)-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid is CCCc1cc2c(=O)n(C(C)C)oc2c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1.

What is the InChIKey of (2S)-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid?

The InChIKey is LAFWUMIZQZGZAR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H35NO5/c1-7-9-20-15-22-25(33-28(17(5)6)26(22)29)21(10-8-2)23(20)32-24(27(30)31)19-13-11-18(12-14-19)16(3)4/h11-17,24H,7-10H2,1-6H3,(H,30,31)/t24-/m0/s1.

What are the key properties of (2S)-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid?

(2S)-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid has a molecular weight of 453.58 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-oxo-2-propan-2-yl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid is sourced from PubChem (CID 11419635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).