propan-2-yl (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3R)-3-nitroso-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate

C26H34F3NO5 — CID 89095903

About propan-2-yl (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3R)-3-nitroso-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3R)-3-nitroso-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 89095903) has the molecular formula C26H34F3NO5 and a molecular weight of 497.55 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3R)-3-nitroso-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: propan-2-yl (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3R)-3-nitroso-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
• PubChem CID: 89095903
• Molecular Formula: C26H34F3NO5
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.24
• IUPAC Name: propan-2-yl (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3R)-3-nitroso-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
• SMILES: CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC[C@@H]1/C=C/[C@H](COc1cccc(C(F)(F)F)c1)N=O
• InChI: InChI=1S/C26H34F3NO5/c1-18(2)35-25(32)11-6-4-3-5-10-23-19(13-15-24(23)31)12-14-21(30-33)17-34-22-9-7-8-20(16-22)26(27,28)29/h3,5,7-9,12,14,16,18-19,21,23-24,31H,4,6,10-11,13,15,17H2,1-2H3/b5-3-,14-12+/t19-,21+,23+,24-/m0/s1
• InChIKey: LDILTXUCAIDNTG-BLUGAGETSA-N
• XLogP: 6.23
• TPSA: 85.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3R)-3-nitroso-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?

The IUPAC name of propan-2-yl (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3R)-3-nitroso-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate (CID 89095903) is propan-2-yl (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3R)-3-nitroso-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3R)-3-nitroso-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for propan-2-yl (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3R)-3-nitroso-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC[C@@H]1/C=C/[C@H](COc1cccc(C(F)(F)F)c1)N=O.

What is the InChIKey of propan-2-yl (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3R)-3-nitroso-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?

The InChIKey is LDILTXUCAIDNTG-BLUGAGETSA-N. The full InChI is InChI=1S/C26H34F3NO5/c1-18(2)35-25(32)11-6-4-3-5-10-23-19(13-15-24(23)31)12-14-21(30-33)17-34-22-9-7-8-20(16-22)26(27,28)29/h3,5,7-9,12,14,16,18-19,21,23-24,31H,4,6,10-11,13,15,17H2,1-2H3/b5-3-,14-12+/t19-,21+,23+,24-/m0/s1.

What are the key properties of propan-2-yl (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3R)-3-nitroso-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?

propan-2-yl (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3R)-3-nitroso-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 497.55 g/mol, XLogP of 6.23, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3R)-3-nitroso-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 89095903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).