ethyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate

C21H21NO2 — CID 45483891

IUPACethyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(N(C=CC1C2=CC=CC=C2)C3=CC=CC=C3)C
InChIInChI=1S/C21H21NO2/c1-3-24-21(23)20-16(2)22(18-12-8-5-9-13-18)15-14-19(20)17-10-6-4-7-11-17/h4-15,19H,3H2,1-2H3
InChIKeyWPODSHHYISCZKA-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.70
Rot. Bonds5

About ethyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate

ethyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate (PubChem CID 45483891) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
PubChem CID45483891
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Nameethyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(N(C=CC1C2=CC=CC=C2)C3=CC=CC=C3)C
InChIInChI=1S/C21H21NO2/c1-3-24-21(23)20-16(2)22(18-12-8-5-9-13-18)15-14-19(20)17-10-6-4-7-11-17/h4-15,19H,3H2,1-2H3
InChIKeyWPODSHHYISCZKA-UHFFFAOYSA-N
XLogP4.70
TPSA29.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity496

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate (CID 45483891) is ethyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate is CCOC(=O)C1=C(N(C=CC1C2=CC=CC=C2)C3=CC=CC=C3)C.
What is the InChIKey of ethyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate?
The InChIKey is WPODSHHYISCZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-3-24-21(23)20-16(2)22(18-12-8-5-9-13-18)15-14-19(20)17-10-6-4-7-11-17/h4-15,19H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate?
ethyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 45483891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).