3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-4-fluoro-2-[(E)-hept-2-enyl]cyclopentan-1-ol

C24H32ClFO4 — CID 22951517

About 3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-4-fluoro-2-[(E)-hept-2-enyl]cyclopentan-1-ol

3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-4-fluoro-2-[(E)-hept-2-enyl]cyclopentan-1-ol (PubChem CID 22951517) has the molecular formula C24H32ClFO4 and a molecular weight of 438.97 g/mol. Its IUPAC name is 3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-4-fluoro-2-[(E)-hept-2-enyl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-4-fluoro-2-[(E)-hept-2-enyl]cyclopentan-1-ol
• PubChem CID: 22951517
• Molecular Formula: C24H32ClFO4
• Molecular Weight: 438.97 g/mol
• Exact Mass: 438.20
• IUPAC Name: 3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-4-fluoro-2-[(E)-hept-2-enyl]cyclopentan-1-ol
• SMILES: CCCC/C=C/CC1C(O)CC(F)C1/C=C/C1(COc2cccc(Cl)c2)OCCO1
• InChI: InChI=1S/C24H32ClFO4/c1-2-3-4-5-6-10-21-20(22(26)16-23(21)27)11-12-24(29-13-14-30-24)17-28-19-9-7-8-18(25)15-19/h5-9,11-12,15,20-23,27H,2-4,10,13-14,16-17H2,1H3/b6-5+,12-11+
• InChIKey: BHUZTJKKYNDPMZ-HDZHTHRUSA-N
• XLogP: 5.49
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.97
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-4-fluoro-2-[(E)-hept-2-enyl]cyclopentan-1-ol?

The IUPAC name of 3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-4-fluoro-2-[(E)-hept-2-enyl]cyclopentan-1-ol (CID 22951517) is 3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-4-fluoro-2-[(E)-hept-2-enyl]cyclopentan-1-ol.

What is the SMILES notation for 3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-4-fluoro-2-[(E)-hept-2-enyl]cyclopentan-1-ol?

The canonical SMILES for 3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-4-fluoro-2-[(E)-hept-2-enyl]cyclopentan-1-ol is CCCC/C=C/CC1C(O)CC(F)C1/C=C/C1(COc2cccc(Cl)c2)OCCO1.

What is the InChIKey of 3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-4-fluoro-2-[(E)-hept-2-enyl]cyclopentan-1-ol?

The InChIKey is BHUZTJKKYNDPMZ-HDZHTHRUSA-N. The full InChI is InChI=1S/C24H32ClFO4/c1-2-3-4-5-6-10-21-20(22(26)16-23(21)27)11-12-24(29-13-14-30-24)17-28-19-9-7-8-18(25)15-19/h5-9,11-12,15,20-23,27H,2-4,10,13-14,16-17H2,1H3/b6-5+,12-11+.

What are the key properties of 3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-4-fluoro-2-[(E)-hept-2-enyl]cyclopentan-1-ol?

3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-4-fluoro-2-[(E)-hept-2-enyl]cyclopentan-1-ol has a molecular weight of 438.97 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-4-fluoro-2-[(E)-hept-2-enyl]cyclopentan-1-ol is sourced from PubChem (CID 22951517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).