diethyl 3-[7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]-1-phenylpyrazole-4,5-dicarboxylate

C29H28N2O7 — CID 71740225

IUPACdiethyl 3-[7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2cc3ccc(OCC=C(C)C)cc3oc2=O)nn(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C29H28N2O7/c1-5-35-28(33)24-25(30-31(20-10-8-7-9-11-20)26(24)29(34)36-6-2)22-16-19-12-13-21(37-15-14-18(3)4)17-23(19)38-27(22)32/h7-14,16-17H,5-6,15H2,1-4H3
InChIKeyPVPYSGSYRUCKRC-UHFFFAOYSA-N
MW516.55 g/mol
LogP5.34
Rot. Bonds9

About diethyl 3-[7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]-1-phenylpyrazole-4,5-dicarboxylate

diethyl 3-[7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 71740225) has the molecular formula C29H28N2O7 and a molecular weight of 516.55 g/mol. Its IUPAC name is diethyl 3-[7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID71740225
Molecular FormulaC29H28N2O7
Molecular Weight516.55 g/mol
Exact Mass516.19
IUPAC Namediethyl 3-[7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2cc3ccc(OCC=C(C)C)cc3oc2=O)nn(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C29H28N2O7/c1-5-35-28(33)24-25(30-31(20-10-8-7-9-11-20)26(24)29(34)36-6-2)22-16-19-12-13-21(37-15-14-18(3)4)17-23(19)38-27(22)32/h7-14,16-17H,5-6,15H2,1-4H3
InChIKeyPVPYSGSYRUCKRC-UHFFFAOYSA-N
XLogP5.34
TPSA109.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-[7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of diethyl 3-[7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]-1-phenylpyrazole-4,5-dicarboxylate (CID 71740225) is diethyl 3-[7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 3-[7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 3-[7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]-1-phenylpyrazole-4,5-dicarboxylate is CCOC(=O)c1c(-c2cc3ccc(OCC=C(C)C)cc3oc2=O)nn(-c2ccccc2)c1C(=O)OCC.
What is the InChIKey of diethyl 3-[7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is PVPYSGSYRUCKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7/c1-5-35-28(33)24-25(30-31(20-10-8-7-9-11-20)26(24)29(34)36-6-2)22-16-19-12-13-21(37-15-14-18(3)4)17-23(19)38-27(22)32/h7-14,16-17H,5-6,15H2,1-4H3.
What are the key properties of diethyl 3-[7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]-1-phenylpyrazole-4,5-dicarboxylate?
diethyl 3-[7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 516.55 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 71740225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).