4,4-difluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one

C26H26F3NO5 — CID 158184316

About 4,4-difluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one

4,4-difluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one (PubChem CID 158184316) has the molecular formula C26H26F3NO5 and a molecular weight of 489.49 g/mol. Its IUPAC name is 4,4-difluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one.

Molecular Properties

• Compound Name: 4,4-difluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one
• PubChem CID: 158184316
• Molecular Formula: C26H26F3NO5
• Molecular Weight: 489.49 g/mol
• Exact Mass: 489.18
• IUPAC Name: 4,4-difluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one
• SMILES: COc1cc(C(=O)CCC(F)(F)c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)ccc1OCCO
• InChI: InChI=1S/C26H26F3NO5/c1-16-14-18(4-6-19(16)27)25-22(33-2)8-9-24(30-25)26(28,29)11-10-20(32)17-5-7-21(35-13-12-31)23(15-17)34-3/h4-9,14-15,31H,10-13H2,1-3H3
• InChIKey: BICIVMFYXYUUMD-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.49
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one?

The IUPAC name of 4,4-difluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one (CID 158184316) is 4,4-difluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one.

What is the SMILES notation for 4,4-difluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one?

The canonical SMILES for 4,4-difluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one is COc1cc(C(=O)CCC(F)(F)c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)ccc1OCCO.

What is the InChIKey of 4,4-difluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one?

The InChIKey is BICIVMFYXYUUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO5/c1-16-14-18(4-6-19(16)27)25-22(33-2)8-9-24(30-25)26(28,29)11-10-20(32)17-5-7-21(35-13-12-31)23(15-17)34-3/h4-9,14-15,31H,10-13H2,1-3H3.

What are the key properties of 4,4-difluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one?

4,4-difluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one has a molecular weight of 489.49 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one is sourced from PubChem (CID 158184316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).