diethyl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyran-3,5-dicarboxylate

C19H21NO7 — CID 10407106

IUPACdiethyl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyran-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21NO7/c1-5-25-18(21)15-11(3)27-12(4)16(19(22)26-6-2)17(15)13-8-7-9-14(10-13)20(23)24/h7-10,17H,5-6H2,1-4H3
InChIKeyBUFGEPZFPXRKLU-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.38
Rot. Bonds6

About diethyl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyran-3,5-dicarboxylate

diethyl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyran-3,5-dicarboxylate (PubChem CID 10407106) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyran-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyran-3,5-dicarboxylate
PubChem CID10407106
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Namediethyl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyran-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21NO7/c1-5-25-18(21)15-11(3)27-12(4)16(19(22)26-6-2)17(15)13-8-7-9-14(10-13)20(23)24/h7-10,17H,5-6H2,1-4H3
InChIKeyBUFGEPZFPXRKLU-UHFFFAOYSA-N
XLogP3.38
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyran-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyran-3,5-dicarboxylate (CID 10407106) is diethyl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyran-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyran-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyran-3,5-dicarboxylate is CCOC(=O)C1=C(C)OC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of diethyl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyran-3,5-dicarboxylate?
The InChIKey is BUFGEPZFPXRKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7/c1-5-25-18(21)15-11(3)27-12(4)16(19(22)26-6-2)17(15)13-8-7-9-14(10-13)20(23)24/h7-10,17H,5-6H2,1-4H3.
What are the key properties of diethyl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyran-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyran-3,5-dicarboxylate has a molecular weight of 375.38 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyran-3,5-dicarboxylate is sourced from PubChem (CID 10407106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).