dimethyl 1-butyl-4-phenyl-4H-pyridine-2,3-dicarboxylate

C19H23NO4 — CID 135008022

IUPACdimethyl 1-butyl-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCCCN1C=CC(c2ccccc2)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C19H23NO4/c1-4-5-12-20-13-11-15(14-9-7-6-8-10-14)16(18(21)23-2)17(20)19(22)24-3/h6-11,13,15H,4-5,12H2,1-3H3
InChIKeyNBCGNBQEIDRSFV-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.00
Rot. Bonds6

About dimethyl 1-butyl-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 1-butyl-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 135008022) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is dimethyl 1-butyl-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-butyl-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID135008022
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Namedimethyl 1-butyl-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCCCN1C=CC(c2ccccc2)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C19H23NO4/c1-4-5-12-20-13-11-15(14-9-7-6-8-10-14)16(18(21)23-2)17(20)19(22)24-3/h6-11,13,15H,4-5,12H2,1-3H3
InChIKeyNBCGNBQEIDRSFV-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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Related Compounds

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-1,2,6-trimethyl-4-phenyl-, diethyl ester
CID 623049
(S)-1-Ethyl-6-methyl-4-phenyl-1,4-dihydro-pyridine-2,3,5-tricarboxylic acid 5-isopropyl ester
CID 44345051
Dimethyl 1,2,6-trimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 743975
1-Ethyl-6-methyl-4-phenyl-1,4-dihydro-pyridine-2,3,5-tricarboxylic acid 5-isopropyl ester
CID 44342377
Dimethyl 1,2,6-trimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 743917
Dimethyl 4-(4-fluorophenyl)-1-(2-methoxy-2-oxoethyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1158440
Dimethyl 1,2,6-trimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 743976
Dimethyl 4-(3-fluorophenyl)-1,2,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 742893
diethyl 1-(1,3-diethoxy-1,3-dioxopropan-2-yl)-2,6-dimethyl-4-(2-phenylethyl)-4H-pyridine-3,5-dicarboxylate
CID 76310349
dimethyl 1-(1,3-diethoxy-1,3-dioxopropan-2-yl)-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 76317565
dimethyl 1-(1,3-diethoxy-1,3-dioxopropan-2-yl)-2,6-dimethyl-4-(2-phenylethyl)-4H-pyridine-3,5-dicarboxylate
CID 76321294
diethyl 1-(1,3-diethoxy-1,3-dioxopropan-2-yl)-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 76332157

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-butyl-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-butyl-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 135008022) is dimethyl 1-butyl-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-butyl-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-butyl-4-phenyl-4H-pyridine-2,3-dicarboxylate is CCCCN1C=CC(c2ccccc2)C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 1-butyl-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is NBCGNBQEIDRSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-4-5-12-20-13-11-15(14-9-7-6-8-10-14)16(18(21)23-2)17(20)19(22)24-3/h6-11,13,15H,4-5,12H2,1-3H3.
What are the key properties of dimethyl 1-butyl-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 1-butyl-4-phenyl-4H-pyridine-2,3-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-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 135008022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).