1-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutan-1-one

C25H24F3NO5 — CID 159246010

About 1-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutan-1-one

1-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutan-1-one (PubChem CID 159246010) has the molecular formula C25H24F3NO5 and a molecular weight of 475.46 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutan-1-one.

Molecular Properties

• Compound Name: 1-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutan-1-one
• PubChem CID: 159246010
• Molecular Formula: C25H24F3NO5
• Molecular Weight: 475.46 g/mol
• Exact Mass: 475.16
• IUPAC Name: 1-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutan-1-one
• SMILES: COc1cc(C(=O)CCC(O)c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)ccc1OC(F)F
• InChI: InChI=1S/C25H24F3NO5/c1-14-12-16(4-6-17(14)26)24-22(32-2)11-7-18(29-24)20(31)9-8-19(30)15-5-10-21(34-25(27)28)23(13-15)33-3/h4-7,10-13,20,25,31H,8-9H2,1-3H3
• InChIKey: MFESBRVCOQXXDH-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.46
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutan-1-one (CID 159246010) is 1-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutan-1-one.

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

The canonical SMILES for 1-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutan-1-one is COc1cc(C(=O)CCC(O)c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)ccc1OC(F)F.

What is the InChIKey of 1-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutan-1-one?

The InChIKey is MFESBRVCOQXXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO5/c1-14-12-16(4-6-17(14)26)24-22(32-2)11-7-18(29-24)20(31)9-8-19(30)15-5-10-21(34-25(27)28)23(13-15)33-3/h4-7,10-13,20,25,31H,8-9H2,1-3H3.

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

1-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutan-1-one has a molecular weight of 475.46 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutan-1-one is sourced from PubChem (CID 159246010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).