11-[3-(2,5-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate

C38H55NO5 — CID 162357077

About 11-[3-(2,5-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate

11-[3-(2,5-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate (PubChem CID 162357077) has the molecular formula C38H55NO5 and a molecular weight of 605.86 g/mol. Its IUPAC name is 11-[3-(2,5-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate.

Molecular Properties

• Compound Name: 11-[3-(2,5-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate
• PubChem CID: 162357077
• Molecular Formula: C38H55NO5
• Molecular Weight: 605.86 g/mol
• Exact Mass: 605.41
• IUPAC Name: 11-[3-(2,5-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate
• SMILES: Cc1ccc(C)c(-c2cc3ccc(OCCCCCCCCCCCOC(=O)C(C)(C)C(C)CC(C)(C)C)nc3oc2=O)c1
• InChI: InChI=1S/C38H55NO5/c1-27-18-19-28(2)31(24-27)32-25-30-20-21-33(39-34(30)44-35(32)40)42-22-16-14-12-10-9-11-13-15-17-23-43-36(41)38(7,8)29(3)26-37(4,5)6/h18-21,24-25,29H,9-17,22-23,26H2,1-8H3
• InChIKey: NJAPVAUIAAFMQQ-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 78.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.86
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[3-(2,5-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate?

The IUPAC name of 11-[3-(2,5-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate (CID 162357077) is 11-[3-(2,5-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate.

What is the SMILES notation for 11-[3-(2,5-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate?

The canonical SMILES for 11-[3-(2,5-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate is Cc1ccc(C)c(-c2cc3ccc(OCCCCCCCCCCCOC(=O)C(C)(C)C(C)CC(C)(C)C)nc3oc2=O)c1.

What is the InChIKey of 11-[3-(2,5-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate?

The InChIKey is NJAPVAUIAAFMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55NO5/c1-27-18-19-28(2)31(24-27)32-25-30-20-21-33(39-34(30)44-35(32)40)42-22-16-14-12-10-9-11-13-15-17-23-43-36(41)38(7,8)29(3)26-37(4,5)6/h18-21,24-25,29H,9-17,22-23,26H2,1-8H3.

What are the key properties of 11-[3-(2,5-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate?

11-[3-(2,5-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate has a molecular weight of 605.86 g/mol, XLogP of 10.00, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-(2,5-dimethylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate is sourced from PubChem (CID 162357077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).