(E)-8-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one

C27H36FNO4 — CID 71020993

About (E)-8-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one

(E)-8-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one (PubChem CID 71020993) has the molecular formula C27H36FNO4 and a molecular weight of 457.59 g/mol. Its IUPAC name is (E)-8-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one.

Molecular Properties

• Compound Name: (E)-8-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one
• PubChem CID: 71020993
• Molecular Formula: C27H36FNO4
• Molecular Weight: 457.59 g/mol
• Exact Mass: 457.26
• IUPAC Name: (E)-8-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one
• SMILES: COCc1c(C(C)C)nc(C(C)C)c(/C=C/C(O)CC(O)CC(C)=O)c1-c1ccc(F)cc1
• InChI: InChI=1S/C27H36FNO4/c1-16(2)26-23(12-11-21(31)14-22(32)13-18(5)30)25(19-7-9-20(28)10-8-19)24(15-33-6)27(29-26)17(3)4/h7-12,16-17,21-22,31-32H,13-15H2,1-6H3/b12-11+
• InChIKey: SREFRUZNLLBLEY-VAWYXSNFSA-N
• XLogP: 5.39
• TPSA: 79.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.59
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (E)-8-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one?

The IUPAC name of (E)-8-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one (CID 71020993) is (E)-8-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one.

What is the SMILES notation for (E)-8-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one?

The canonical SMILES for (E)-8-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one is COCc1c(C(C)C)nc(C(C)C)c(/C=C/C(O)CC(O)CC(C)=O)c1-c1ccc(F)cc1.

What is the InChIKey of (E)-8-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one?

The InChIKey is SREFRUZNLLBLEY-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H36FNO4/c1-16(2)26-23(12-11-21(31)14-22(32)13-18(5)30)25(19-7-9-20(28)10-8-19)24(15-33-6)27(29-26)17(3)4/h7-12,16-17,21-22,31-32H,13-15H2,1-6H3/b12-11+.

What are the key properties of (E)-8-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one?

(E)-8-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one has a molecular weight of 457.59 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-8-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one is sourced from PubChem (CID 71020993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).