5-O-[2,2-dimethyl-3-(2-oxochromen-4-yl)oxypropyl] 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

C30H31NO7 — CID 23438929

About 5-O-[2,2-dimethyl-3-(2-oxochromen-4-yl)oxypropyl] 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[2,2-dimethyl-3-(2-oxochromen-4-yl)oxypropyl] 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 23438929) has the molecular formula C30H31NO7 and a molecular weight of 517.58 g/mol. Its IUPAC name is 5-O-[2,2-dimethyl-3-(2-oxochromen-4-yl)oxypropyl] 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[2,2-dimethyl-3-(2-oxochromen-4-yl)oxypropyl] 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 23438929
• Molecular Formula: C30H31NO7
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.21
• IUPAC Name: 5-O-[2,2-dimethyl-3-(2-oxochromen-4-yl)oxypropyl] 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)COc2cc(=O)oc3ccccc23)C1c1ccccc1
• InChI: InChI=1S/C30H31NO7/c1-18-25(28(33)35-5)27(20-11-7-6-8-12-20)26(19(2)31-18)29(34)37-17-30(3,4)16-36-23-15-24(32)38-22-14-10-9-13-21(22)23/h6-15,27,31H,16-17H2,1-5H3
• InChIKey: KQPJVBUQNRAWGL-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 104.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-O-[2,2-dimethyl-3-(2-oxochromen-4-yl)oxypropyl] 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[2,2-dimethyl-3-(2-oxochromen-4-yl)oxypropyl] 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 23438929) is 5-O-[2,2-dimethyl-3-(2-oxochromen-4-yl)oxypropyl] 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[2,2-dimethyl-3-(2-oxochromen-4-yl)oxypropyl] 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[2,2-dimethyl-3-(2-oxochromen-4-yl)oxypropyl] 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)COc2cc(=O)oc3ccccc23)C1c1ccccc1.

What is the InChIKey of 5-O-[2,2-dimethyl-3-(2-oxochromen-4-yl)oxypropyl] 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is KQPJVBUQNRAWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO7/c1-18-25(28(33)35-5)27(20-11-7-6-8-12-20)26(19(2)31-18)29(34)37-17-30(3,4)16-36-23-15-24(32)38-22-14-10-9-13-21(22)23/h6-15,27,31H,16-17H2,1-5H3.

What are the key properties of 5-O-[2,2-dimethyl-3-(2-oxochromen-4-yl)oxypropyl] 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-[2,2-dimethyl-3-(2-oxochromen-4-yl)oxypropyl] 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 517.58 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[2,2-dimethyl-3-(2-oxochromen-4-yl)oxypropyl] 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 23438929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).