4-[3-(1,3-benzoxazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid

C26H26N2O5 — CID 135150440

About 4-[3-(1,3-benzoxazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid

4-[3-(1,3-benzoxazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid (PubChem CID 135150440) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 4-[3-(1,3-benzoxazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-(1,3-benzoxazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
• PubChem CID: 135150440
• Molecular Formula: C26H26N2O5
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.18
• IUPAC Name: 4-[3-(1,3-benzoxazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
• SMILES: CC1CC(C)(C)N(CCCC(=O)O)c2cc3oc(=O)c(-c4nc5ccccc5o4)cc3cc21
• InChI: InChI=1S/C26H26N2O5/c1-15-14-26(2,3)28(10-6-9-23(29)30)20-13-22-16(11-17(15)20)12-18(25(31)33-22)24-27-19-7-4-5-8-21(19)32-24/h4-5,7-8,11-13,15H,6,9-10,14H2,1-3H3,(H,29,30)
• InChIKey: DIDXQCXTUXQEIW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 96.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.50
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzoxazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid?

The IUPAC name of 4-[3-(1,3-benzoxazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid (CID 135150440) is 4-[3-(1,3-benzoxazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid.

What is the SMILES notation for 4-[3-(1,3-benzoxazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid?

The canonical SMILES for 4-[3-(1,3-benzoxazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid is CC1CC(C)(C)N(CCCC(=O)O)c2cc3oc(=O)c(-c4nc5ccccc5o4)cc3cc21.

What is the InChIKey of 4-[3-(1,3-benzoxazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid?

The InChIKey is DIDXQCXTUXQEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-15-14-26(2,3)28(10-6-9-23(29)30)20-13-22-16(11-17(15)20)12-18(25(31)33-22)24-27-19-7-4-5-8-21(19)32-24/h4-5,7-8,11-13,15H,6,9-10,14H2,1-3H3,(H,29,30).

What are the key properties of 4-[3-(1,3-benzoxazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid?

4-[3-(1,3-benzoxazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid has a molecular weight of 446.50 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1,3-benzoxazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid is sourced from PubChem (CID 135150440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).