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

C29H28N2O7 — CID 71740358

IUPACdiethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2cc3cc4c(cc3oc2=O)OC(C)(C)CC4)nn(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C29H28N2O7/c1-5-35-27(33)23-24(30-31(19-10-8-7-9-11-19)25(23)28(34)36-6-2)20-15-18-14-17-12-13-29(3,4)38-22(17)16-21(18)37-26(20)32/h7-11,14-16H,5-6,12-13H2,1-4H3
InChIKeyOZCQIQFOTKISEZ-UHFFFAOYSA-N
MW516.55 g/mol
LogP5.10
Rot. Bonds6

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

diethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 71740358) has the molecular formula C29H28N2O7 and a molecular weight of 516.55 g/mol. Its IUPAC name is diethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID71740358
Molecular FormulaC29H28N2O7
Molecular Weight516.55 g/mol
Exact Mass516.19
IUPAC Namediethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2cc3cc4c(cc3oc2=O)OC(C)(C)CC4)nn(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C29H28N2O7/c1-5-35-27(33)23-24(30-31(19-10-8-7-9-11-19)25(23)28(34)36-6-2)20-15-18-14-17-12-13-29(3,4)38-22(17)16-21(18)37-26(20)32/h7-11,14-16H,5-6,12-13H2,1-4H3
InChIKeyOZCQIQFOTKISEZ-UHFFFAOYSA-N
XLogP5.10
TPSA109.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of diethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-phenylpyrazole-4,5-dicarboxylate (CID 71740358) is diethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-phenylpyrazole-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-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-phenylpyrazole-4,5-dicarboxylate is CCOC(=O)c1c(-c2cc3cc4c(cc3oc2=O)OC(C)(C)CC4)nn(-c2ccccc2)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-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is OZCQIQFOTKISEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7/c1-5-35-27(33)23-24(30-31(19-10-8-7-9-11-19)25(23)28(34)36-6-2)20-15-18-14-17-12-13-29(3,4)38-22(17)16-21(18)37-26(20)32/h7-11,14-16H,5-6,12-13H2,1-4H3.
What are the key properties of diethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-phenylpyrazole-4,5-dicarboxylate?
diethyl 3-(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 516.55 g/mol, XLogP of 5.10, 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-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 71740358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).