ethyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate

C25H27F2NO3 — CID 42854057

About ethyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate

ethyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate (PubChem CID 42854057) has the molecular formula C25H27F2NO3 and a molecular weight of 427.49 g/mol. Its IUPAC name is ethyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 42854057
• Molecular Formula: C25H27F2NO3
• Molecular Weight: 427.49 g/mol
• Exact Mass: 427.20
• IUPAC Name: ethyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(Cc2cccc(F)c2F)C(=O)CC1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C25H27F2NO3/c1-5-31-25(30)23-16(4)28(14-19-7-6-8-21(26)24(19)27)22(29)13-20(23)18-11-9-17(10-12-18)15(2)3/h6-12,15,20H,5,13-14H2,1-4H3
• InChIKey: XIKFFGGVHWYJIQ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.49
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of ethyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate (CID 42854057) is ethyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for ethyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for ethyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2cccc(F)c2F)C(=O)CC1c1ccc(C(C)C)cc1.

What is the InChIKey of ethyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate?

The InChIKey is XIKFFGGVHWYJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2NO3/c1-5-31-25(30)23-16(4)28(14-19-7-6-8-21(26)24(19)27)22(29)13-20(23)18-11-9-17(10-12-18)15(2)3/h6-12,15,20H,5,13-14H2,1-4H3.

What are the key properties of ethyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate?

ethyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate has a molecular weight of 427.49 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42854057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).