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

C19H25F2NO4 — CID 90030612

IUPACethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate;oxolane
SMILESC1CCOC1.CCOC(=O)C1=C(O)C(F)(F)CN(Cc2ccccc2)C1
InChIInChI=1S/C15H17F2NO3.C4H8O/c1-2-21-14(20)12-9-18(10-15(16,17)13(12)19)8-11-6-4-3-5-7-11;1-2-4-5-3-1/h3-7,19H,2,8-10H2,1H3;1-4H2
InChIKeyVXFDUBXCMLYUJP-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.31
Rot. Bonds4

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

ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate;oxolane (PubChem CID 90030612) has the molecular formula C19H25F2NO4 and a molecular weight of 369.41 g/mol. Its IUPAC name is ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate;oxolane.

Molecular Properties

Compound Nameethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate;oxolane
PubChem CID90030612
Molecular FormulaC19H25F2NO4
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Nameethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate;oxolane
SMILESC1CCOC1.CCOC(=O)C1=C(O)C(F)(F)CN(Cc2ccccc2)C1
InChIInChI=1S/C15H17F2NO3.C4H8O/c1-2-21-14(20)12-9-18(10-15(16,17)13(12)19)8-11-6-4-3-5-7-11;1-2-4-5-3-1/h3-7,19H,2,8-10H2,1H3;1-4H2
InChIKeyVXFDUBXCMLYUJP-UHFFFAOYSA-N
XLogP3.31
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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;oxolane?
The IUPAC name of ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate;oxolane (CID 90030612) is ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate;oxolane.
What is the SMILES notation for ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate;oxolane?
The canonical SMILES for ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate;oxolane is C1CCOC1.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;oxolane?
The InChIKey is VXFDUBXCMLYUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO3.C4H8O/c1-2-21-14(20)12-9-18(10-15(16,17)13(12)19)8-11-6-4-3-5-7-11;1-2-4-5-3-1/h3-7,19H,2,8-10H2,1H3;1-4H2.
What are the key properties of ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate;oxolane?
ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate;oxolane has a molecular weight of 369.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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;oxolane is sourced from PubChem (CID 90030612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).