dimethyl 1-cyclopropyl-4-phenyl-4H-pyridine-3,5-dicarboxylate

C18H19NO4 — CID 801052

IUPACdimethyl 1-cyclopropyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C18H19NO4/c1-22-17(20)14-10-19(13-8-9-13)11-15(18(21)23-2)16(14)12-6-4-3-5-7-12/h3-7,10-11,13,16H,8-9H2,1-2H3
InChIKeyAMBWPHOGLHLICE-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.36
Rot. Bonds4

About dimethyl 1-cyclopropyl-4-phenyl-4H-pyridine-3,5-dicarboxylate

dimethyl 1-cyclopropyl-4-phenyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 801052) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is dimethyl 1-cyclopropyl-4-phenyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-cyclopropyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
PubChem CID801052
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namedimethyl 1-cyclopropyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C18H19NO4/c1-22-17(20)14-10-19(13-8-9-13)11-15(18(21)23-2)16(14)12-6-4-3-5-7-12/h3-7,10-11,13,16H,8-9H2,1-2H3
InChIKeyAMBWPHOGLHLICE-UHFFFAOYSA-N
XLogP2.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-cyclopropyl-4-phenyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-cyclopropyl-4-phenyl-4H-pyridine-3,5-dicarboxylate (CID 801052) is dimethyl 1-cyclopropyl-4-phenyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-cyclopropyl-4-phenyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-cyclopropyl-4-phenyl-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1ccccc1.
What is the InChIKey of dimethyl 1-cyclopropyl-4-phenyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is AMBWPHOGLHLICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-17(20)14-10-19(13-8-9-13)11-15(18(21)23-2)16(14)12-6-4-3-5-7-12/h3-7,10-11,13,16H,8-9H2,1-2H3.
What are the key properties of dimethyl 1-cyclopropyl-4-phenyl-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-cyclopropyl-4-phenyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 313.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-cyclopropyl-4-phenyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 801052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).