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

C22H21NO4 — CID 3967877

IUPACdimethyl 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C22H21NO4/c1-26-21(24)18-14-23(13-16-9-5-3-6-10-16)15-19(22(25)27-2)20(18)17-11-7-4-8-12-17/h3-12,14-15,20H,13H2,1-2H3
InChIKeyHNIXBTPEAHAZJX-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.40
Rot. Bonds5

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

dimethyl 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 3967877) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is dimethyl 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
PubChem CID3967877
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Namedimethyl 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C22H21NO4/c1-26-21(24)18-14-23(13-16-9-5-3-6-10-16)15-19(22(25)27-2)20(18)17-11-7-4-8-12-17/h3-12,14-15,20H,13H2,1-2H3
InChIKeyHNIXBTPEAHAZJX-UHFFFAOYSA-N
XLogP3.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylate (CID 3967877) is dimethyl 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1ccccc1.
What is the InChIKey of dimethyl 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is HNIXBTPEAHAZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-26-21(24)18-14-23(13-16-9-5-3-6-10-16)15-19(22(25)27-2)20(18)17-11-7-4-8-12-17/h3-12,14-15,20H,13H2,1-2H3.
What are the key properties of dimethyl 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 363.41 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-4-phenyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 3967877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).