2-O-phenyl 6-O-propan-2-yl pyridine-2,6-dicarboxylate

C16H15NO4 — CID 3492878

IUPAC2-O-phenyl 6-O-propan-2-yl pyridine-2,6-dicarboxylate
SMILESCC(C)OC(=O)c1cccc(C(=O)Oc2ccccc2)n1
InChIInChI=1S/C16H15NO4/c1-11(2)20-15(18)13-9-6-10-14(17-13)16(19)21-12-7-4-3-5-8-12/h3-11H,1-2H3
InChIKeyRKGFHBFBCKZONN-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.87
Rot. Bonds4

About 2-O-phenyl 6-O-propan-2-yl pyridine-2,6-dicarboxylate

2-O-phenyl 6-O-propan-2-yl pyridine-2,6-dicarboxylate (PubChem CID 3492878) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-O-phenyl 6-O-propan-2-yl pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-phenyl 6-O-propan-2-yl pyridine-2,6-dicarboxylate
PubChem CID3492878
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-O-phenyl 6-O-propan-2-yl pyridine-2,6-dicarboxylate
SMILESCC(C)OC(=O)c1cccc(C(=O)Oc2ccccc2)n1
InChIInChI=1S/C16H15NO4/c1-11(2)20-15(18)13-9-6-10-14(17-13)16(19)21-12-7-4-3-5-8-12/h3-11H,1-2H3
InChIKeyRKGFHBFBCKZONN-UHFFFAOYSA-N
XLogP2.87
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-phenyl 6-O-propan-2-yl pyridine-2,6-dicarboxylate?
The IUPAC name of 2-O-phenyl 6-O-propan-2-yl pyridine-2,6-dicarboxylate (CID 3492878) is 2-O-phenyl 6-O-propan-2-yl pyridine-2,6-dicarboxylate.
What is the SMILES notation for 2-O-phenyl 6-O-propan-2-yl pyridine-2,6-dicarboxylate?
The canonical SMILES for 2-O-phenyl 6-O-propan-2-yl pyridine-2,6-dicarboxylate is CC(C)OC(=O)c1cccc(C(=O)Oc2ccccc2)n1.
What is the InChIKey of 2-O-phenyl 6-O-propan-2-yl pyridine-2,6-dicarboxylate?
The InChIKey is RKGFHBFBCKZONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-11(2)20-15(18)13-9-6-10-14(17-13)16(19)21-12-7-4-3-5-8-12/h3-11H,1-2H3.
What are the key properties of 2-O-phenyl 6-O-propan-2-yl pyridine-2,6-dicarboxylate?
2-O-phenyl 6-O-propan-2-yl pyridine-2,6-dicarboxylate has a molecular weight of 285.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-phenyl 6-O-propan-2-yl pyridine-2,6-dicarboxylate is sourced from PubChem (CID 3492878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).