propan-2-yl 7-[3,5-dihydroxy-2-[3-hydroxy-4-[2-iodo-5-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate

C26H34F3IO6 — CID 73108303

About propan-2-yl 7-[3,5-dihydroxy-2-[3-hydroxy-4-[2-iodo-5-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate

propan-2-yl 7-[3,5-dihydroxy-2-[3-hydroxy-4-[2-iodo-5-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 73108303) has the molecular formula C26H34F3IO6 and a molecular weight of 626.45 g/mol. Its IUPAC name is propan-2-yl 7-[3,5-dihydroxy-2-[3-hydroxy-4-[2-iodo-5-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: propan-2-yl 7-[3,5-dihydroxy-2-[3-hydroxy-4-[2-iodo-5-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
• PubChem CID: 73108303
• Molecular Formula: C26H34F3IO6
• Molecular Weight: 626.45 g/mol
• Exact Mass: 626.14
• IUPAC Name: propan-2-yl 7-[3,5-dihydroxy-2-[3-hydroxy-4-[2-iodo-5-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
• SMILES: CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)COc1cc(C(F)(F)F)ccc1I
• InChI: InChI=1S/C26H34F3IO6/c1-16(2)36-25(34)8-6-4-3-5-7-19-20(23(33)14-22(19)32)11-10-18(31)15-35-24-13-17(26(27,28)29)9-12-21(24)30/h3,5,9-13,16,18-20,22-23,31-33H,4,6-8,14-15H2,1-2H3
• InChIKey: UQTXPNADGAHXKJ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.45
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 7-[3,5-dihydroxy-2-[3-hydroxy-4-[2-iodo-5-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate (CID 73108303) is propan-2-yl 7-[3,5-dihydroxy-2-[3-hydroxy-4-[2-iodo-5-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate.

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

The canonical SMILES for propan-2-yl 7-[3,5-dihydroxy-2-[3-hydroxy-4-[2-iodo-5-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate is CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)COc1cc(C(F)(F)F)ccc1I.

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

The InChIKey is UQTXPNADGAHXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3IO6/c1-16(2)36-25(34)8-6-4-3-5-7-19-20(23(33)14-22(19)32)11-10-18(31)15-35-24-13-17(26(27,28)29)9-12-21(24)30/h3,5,9-13,16,18-20,22-23,31-33H,4,6-8,14-15H2,1-2H3.

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

propan-2-yl 7-[3,5-dihydroxy-2-[3-hydroxy-4-[2-iodo-5-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 626.45 g/mol, XLogP of 5.03, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-[3,5-dihydroxy-2-[3-hydroxy-4-[2-iodo-5-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 73108303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).