benzyl 2-ethyl-6-phenyl-2H-pyridine-1-carboxylate

C21H21NO2 — CID 135069342

IUPACbenzyl 2-ethyl-6-phenyl-2H-pyridine-1-carboxylate
SMILESCCC1C=CC=C(c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H21NO2/c1-2-19-14-9-15-20(18-12-7-4-8-13-18)22(19)21(23)24-16-17-10-5-3-6-11-17/h3-15,19H,2,16H2,1H3
InChIKeyQZXDRHXEUSQKRL-UHFFFAOYSA-N
MW319.40 g/mol
LogP5.01
Rot. Bonds4

About benzyl 2-ethyl-6-phenyl-2H-pyridine-1-carboxylate

benzyl 2-ethyl-6-phenyl-2H-pyridine-1-carboxylate (PubChem CID 135069342) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is benzyl 2-ethyl-6-phenyl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-ethyl-6-phenyl-2H-pyridine-1-carboxylate
PubChem CID135069342
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Namebenzyl 2-ethyl-6-phenyl-2H-pyridine-1-carboxylate
SMILESCCC1C=CC=C(c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H21NO2/c1-2-19-14-9-15-20(18-12-7-4-8-13-18)22(19)21(23)24-16-17-10-5-3-6-11-17/h3-15,19H,2,16H2,1H3
InChIKeyQZXDRHXEUSQKRL-UHFFFAOYSA-N
XLogP5.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.40
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-ethyl-6-phenyl-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 2-ethyl-6-phenyl-2H-pyridine-1-carboxylate (CID 135069342) is benzyl 2-ethyl-6-phenyl-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 2-ethyl-6-phenyl-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 2-ethyl-6-phenyl-2H-pyridine-1-carboxylate is CCC1C=CC=C(c2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-ethyl-6-phenyl-2H-pyridine-1-carboxylate?
The InChIKey is QZXDRHXEUSQKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-2-19-14-9-15-20(18-12-7-4-8-13-18)22(19)21(23)24-16-17-10-5-3-6-11-17/h3-15,19H,2,16H2,1H3.
What are the key properties of benzyl 2-ethyl-6-phenyl-2H-pyridine-1-carboxylate?
benzyl 2-ethyl-6-phenyl-2H-pyridine-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-ethyl-6-phenyl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 135069342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).