diethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-(3-methylphenyl)pyrazole-4,5-dicarboxylate

C30H30N2O7 — CID 71740489

About diethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-(3-methylphenyl)pyrazole-4,5-dicarboxylate

diethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-(3-methylphenyl)pyrazole-4,5-dicarboxylate (PubChem CID 71740489) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is diethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-(3-methylphenyl)pyrazole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-(3-methylphenyl)pyrazole-4,5-dicarboxylate
• PubChem CID: 71740489
• Molecular Formula: C30H30N2O7
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.21
• IUPAC Name: diethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-(3-methylphenyl)pyrazole-4,5-dicarboxylate
• SMILES: CCOC(=O)c1c(-c2cc3cc4c(cc3oc2=O)OC(C)(C)CC4)nn(-c2cccc(C)c2)c1C(=O)OCC
• InChI: InChI=1S/C30H30N2O7/c1-6-36-28(34)24-25(31-32(26(24)29(35)37-7-2)20-10-8-9-17(3)13-20)21-15-19-14-18-11-12-30(4,5)39-23(18)16-22(19)38-27(21)33/h8-10,13-16H,6-7,11-12H2,1-5H3
• InChIKey: NKVLTRSJLTYGEE-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 109.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-(3-methylphenyl)pyrazole-4,5-dicarboxylate?

The IUPAC name of diethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-(3-methylphenyl)pyrazole-4,5-dicarboxylate (CID 71740489) is diethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-(3-methylphenyl)pyrazole-4,5-dicarboxylate.

What is the SMILES notation for diethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-(3-methylphenyl)pyrazole-4,5-dicarboxylate?

The canonical SMILES for diethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-(3-methylphenyl)pyrazole-4,5-dicarboxylate is CCOC(=O)c1c(-c2cc3cc4c(cc3oc2=O)OC(C)(C)CC4)nn(-c2cccc(C)c2)c1C(=O)OCC.

What is the InChIKey of diethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-(3-methylphenyl)pyrazole-4,5-dicarboxylate?

The InChIKey is NKVLTRSJLTYGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O7/c1-6-36-28(34)24-25(31-32(26(24)29(35)37-7-2)20-10-8-9-17(3)13-20)21-15-19-14-18-11-12-30(4,5)39-23(18)16-22(19)38-27(21)33/h8-10,13-16H,6-7,11-12H2,1-5H3.

What are the key properties of diethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-(3-methylphenyl)pyrazole-4,5-dicarboxylate?

diethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-(3-methylphenyl)pyrazole-4,5-dicarboxylate has a molecular weight of 530.58 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-(3-methylphenyl)pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 71740489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).