7-[4-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-ene-1,3,5-triol

C32H39F2NO4 — CID 67807101

About 7-[4-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-ene-1,3,5-triol

7-[4-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-ene-1,3,5-triol (PubChem CID 67807101) has the molecular formula C32H39F2NO4 and a molecular weight of 539.66 g/mol. Its IUPAC name is 7-[4-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-ene-1,3,5-triol.

Molecular Properties

• Compound Name: 7-[4-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-ene-1,3,5-triol
• PubChem CID: 67807101
• Molecular Formula: C32H39F2NO4
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.28
• IUPAC Name: 7-[4-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-ene-1,3,5-triol
• SMILES: CC(C)c1nc(C(C)C)c(COCc2ccc(F)cc2)c(-c2ccc(F)cc2)c1C=CC(O)CC(O)CCO
• InChI: InChI=1S/C32H39F2NO4/c1-20(2)31-28(14-13-26(37)17-27(38)15-16-36)30(23-7-11-25(34)12-8-23)29(32(35-31)21(3)4)19-39-18-22-5-9-24(33)10-6-22/h5-14,20-21,26-27,36-38H,15-19H2,1-4H3
• InChIKey: ZSOIWWTUGARNEQ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 82.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-ene-1,3,5-triol?

The IUPAC name of 7-[4-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-ene-1,3,5-triol (CID 67807101) is 7-[4-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-ene-1,3,5-triol.

What is the SMILES notation for 7-[4-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-ene-1,3,5-triol?

The canonical SMILES for 7-[4-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-ene-1,3,5-triol is CC(C)c1nc(C(C)C)c(COCc2ccc(F)cc2)c(-c2ccc(F)cc2)c1C=CC(O)CC(O)CCO.

What is the InChIKey of 7-[4-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-ene-1,3,5-triol?

The InChIKey is ZSOIWWTUGARNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2NO4/c1-20(2)31-28(14-13-26(37)17-27(38)15-16-36)30(23-7-11-25(34)12-8-23)29(32(35-31)21(3)4)19-39-18-22-5-9-24(33)10-6-22/h5-14,20-21,26-27,36-38H,15-19H2,1-4H3.

What are the key properties of 7-[4-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-ene-1,3,5-triol?

7-[4-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-ene-1,3,5-triol has a molecular weight of 539.66 g/mol, XLogP of 6.50, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-ene-1,3,5-triol is sourced from PubChem (CID 67807101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).