dimethyl 1-butyl-2-phenyl-2H-pyridine-5,6-dicarboxylate

C19H23NO4 — CID 135002924

IUPACdimethyl 1-butyl-2-phenyl-2H-pyridine-5,6-dicarboxylate
SMILESCCCCN1C(C(=O)OC)=C(C(=O)OC)C=CC1c1ccccc1
InChIInChI=1S/C19H23NO4/c1-4-5-13-20-16(14-9-7-6-8-10-14)12-11-15(18(21)23-2)17(20)19(22)24-3/h6-12,16H,4-5,13H2,1-3H3
InChIKeyJAAWCMWMWZBTQV-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.00
Rot. Bonds6

About dimethyl 1-butyl-2-phenyl-2H-pyridine-5,6-dicarboxylate

dimethyl 1-butyl-2-phenyl-2H-pyridine-5,6-dicarboxylate (PubChem CID 135002924) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is dimethyl 1-butyl-2-phenyl-2H-pyridine-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-butyl-2-phenyl-2H-pyridine-5,6-dicarboxylate
PubChem CID135002924
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Namedimethyl 1-butyl-2-phenyl-2H-pyridine-5,6-dicarboxylate
SMILESCCCCN1C(C(=O)OC)=C(C(=O)OC)C=CC1c1ccccc1
InChIInChI=1S/C19H23NO4/c1-4-5-13-20-16(14-9-7-6-8-10-14)12-11-15(18(21)23-2)17(20)19(22)24-3/h6-12,16H,4-5,13H2,1-3H3
InChIKeyJAAWCMWMWZBTQV-UHFFFAOYSA-N
XLogP3.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-butyl-2-phenyl-2H-pyridine-5,6-dicarboxylate?
The IUPAC name of dimethyl 1-butyl-2-phenyl-2H-pyridine-5,6-dicarboxylate (CID 135002924) is dimethyl 1-butyl-2-phenyl-2H-pyridine-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 1-butyl-2-phenyl-2H-pyridine-5,6-dicarboxylate?
The canonical SMILES for dimethyl 1-butyl-2-phenyl-2H-pyridine-5,6-dicarboxylate is CCCCN1C(C(=O)OC)=C(C(=O)OC)C=CC1c1ccccc1.
What is the InChIKey of dimethyl 1-butyl-2-phenyl-2H-pyridine-5,6-dicarboxylate?
The InChIKey is JAAWCMWMWZBTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-4-5-13-20-16(14-9-7-6-8-10-14)12-11-15(18(21)23-2)17(20)19(22)24-3/h6-12,16H,4-5,13H2,1-3H3.
What are the key properties of dimethyl 1-butyl-2-phenyl-2H-pyridine-5,6-dicarboxylate?
dimethyl 1-butyl-2-phenyl-2H-pyridine-5,6-dicarboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-butyl-2-phenyl-2H-pyridine-5,6-dicarboxylate is sourced from PubChem (CID 135002924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).