3-[2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one

C26H32FNO4 — CID 70281925

About 3-[2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one

3-[2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 70281925) has the molecular formula C26H32FNO4 and a molecular weight of 441.54 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
• PubChem CID: 70281925
• Molecular Formula: C26H32FNO4
• Molecular Weight: 441.54 g/mol
• Exact Mass: 441.23
• IUPAC Name: 3-[2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
• SMILES: COCc1c(C(C)C)nc(C(C)C)c(C=CC2C(=O)OCCC2O)c1-c1ccc(F)cc1
• InChI: InChI=1S/C26H32FNO4/c1-15(2)24-20(11-10-19-22(29)12-13-32-26(19)30)23(17-6-8-18(27)9-7-17)21(14-31-5)25(28-24)16(3)4/h6-11,15-16,19,22,29H,12-14H2,1-5H3
• InChIKey: VBNGEFODQYRSQO-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.54
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?

The IUPAC name of 3-[2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (CID 70281925) is 3-[2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.

What is the SMILES notation for 3-[2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?

The canonical SMILES for 3-[2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is COCc1c(C(C)C)nc(C(C)C)c(C=CC2C(=O)OCCC2O)c1-c1ccc(F)cc1.

What is the InChIKey of 3-[2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?

The InChIKey is VBNGEFODQYRSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO4/c1-15(2)24-20(11-10-19-22(29)12-13-32-26(19)30)23(17-6-8-18(27)9-7-17)21(14-31-5)25(28-24)16(3)4/h6-11,15-16,19,22,29H,12-14H2,1-5H3.

What are the key properties of 3-[2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?

3-[2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 441.54 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 70281925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).