[4-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate

C33H39FN2O8 — CID 11479022

About [4-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate

[4-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate (PubChem CID 11479022) has the molecular formula C33H39FN2O8 and a molecular weight of 610.68 g/mol. Its IUPAC name is [4-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

• Compound Name: [4-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
• PubChem CID: 11479022
• Molecular Formula: C33H39FN2O8
• Molecular Weight: 610.68 g/mol
• Exact Mass: 610.27
• IUPAC Name: [4-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
• SMILES: COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)Oc2ccc(CO[N+](=O)[O-])cc2)c1-c1ccc(F)cc1
• InChI: InChI=1S/C33H39FN2O8/c1-20(2)32-28(31(23-8-10-24(34)11-9-23)29(19-42-5)33(35-32)21(3)4)15-12-25(37)16-26(38)17-30(39)44-27-13-6-22(7-14-27)18-43-36(40)41/h6-15,20-21,25-26,37-38H,16-19H2,1-5H3/b15-12+/t25-,26-/m1/s1
• InChIKey: QSLWLVAZGZZTLC-FWGZNQTOSA-N
• XLogP: 6.11
• TPSA: 141.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.68
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?

The IUPAC name of [4-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate (CID 11479022) is [4-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate.

What is the SMILES notation for [4-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?

The canonical SMILES for [4-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate is COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)Oc2ccc(CO[N+](=O)[O-])cc2)c1-c1ccc(F)cc1.

What is the InChIKey of [4-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?

The InChIKey is QSLWLVAZGZZTLC-FWGZNQTOSA-N. The full InChI is InChI=1S/C33H39FN2O8/c1-20(2)32-28(31(23-8-10-24(34)11-9-23)29(19-42-5)33(35-32)21(3)4)15-12-25(37)16-26(38)17-30(39)44-27-13-6-22(7-14-27)18-43-36(40)41/h6-15,20-21,25-26,37-38H,16-19H2,1-5H3/b15-12+/t25-,26-/m1/s1.

What are the key properties of [4-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?

[4-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 610.68 g/mol, XLogP of 6.11, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 11479022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).