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

C25H31NO5 — CID 90903648

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

2-[2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-4-propan-2-ylphenyl]acetic acid (PubChem CID 90903648) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-4-propan-2-ylphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-4-propan-2-ylphenyl]acetic acid
• PubChem CID: 90903648
• Molecular Formula: C25H31NO5
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.22
• IUPAC Name: 2-[2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-4-propan-2-ylphenyl]acetic acid
• SMILES: CCCc1cc2c(=O)n(C)oc2c(CCC)c1Oc1cc(C(C)C)ccc1CC(=O)O
• InChI: InChI=1S/C25H31NO5/c1-6-8-18-12-20-24(31-26(5)25(20)29)19(9-7-2)23(18)30-21-13-16(15(3)4)10-11-17(21)14-22(27)28/h10-13,15H,6-9,14H2,1-5H3,(H,27,28)
• InChIKey: CEBZEGGYKVDFSS-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-4-propan-2-ylphenyl]acetic acid (CID 90903648) is 2-[2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-4-propan-2-ylphenyl]acetic acid.

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

The canonical SMILES for 2-[2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-4-propan-2-ylphenyl]acetic acid is CCCc1cc2c(=O)n(C)oc2c(CCC)c1Oc1cc(C(C)C)ccc1CC(=O)O.

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

The InChIKey is CEBZEGGYKVDFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-6-8-18-12-20-24(31-26(5)25(20)29)19(9-7-2)23(18)30-21-13-16(15(3)4)10-11-17(21)14-22(27)28/h10-13,15H,6-9,14H2,1-5H3,(H,27,28).

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

2-[2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-4-propan-2-ylphenyl]acetic acid has a molecular weight of 425.53 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-4-propan-2-ylphenyl]acetic acid is sourced from PubChem (CID 90903648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).