ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate

C15H17F2NO3 — CID 67343743

IUPACethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(F)(F)CN(Cc2ccccc2)C1
InChIInChI=1S/C15H17F2NO3/c1-2-21-14(20)12-9-18(10-15(16,17)13(12)19)8-11-6-4-3-5-7-11/h3-7,19H,2,8-10H2,1H3
InChIKeyCUMBYEZOZCEUMO-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.51
Rot. Bonds4

About ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate

ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate (PubChem CID 67343743) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate
PubChem CID67343743
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Nameethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(F)(F)CN(Cc2ccccc2)C1
InChIInChI=1S/C15H17F2NO3/c1-2-21-14(20)12-9-18(10-15(16,17)13(12)19)8-11-6-4-3-5-7-11/h3-7,19H,2,8-10H2,1H3
InChIKeyCUMBYEZOZCEUMO-UHFFFAOYSA-N
XLogP2.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate (CID 67343743) is ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(O)C(F)(F)CN(Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate?
The InChIKey is CUMBYEZOZCEUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-2-21-14(20)12-9-18(10-15(16,17)13(12)19)8-11-6-4-3-5-7-11/h3-7,19H,2,8-10H2,1H3.
What are the key properties of ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate?
ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate has a molecular weight of 297.30 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate is sourced from PubChem (CID 67343743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).