propyl 7-[(1R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-oxopropylidene]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C32H43FO5 — CID 91072462

About propyl 7-[(1R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-oxopropylidene]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

propyl 7-[(1R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-oxopropylidene]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 91072462) has the molecular formula C32H43FO5 and a molecular weight of 526.69 g/mol. Its IUPAC name is propyl 7-[(1R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-oxopropylidene]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: propyl 7-[(1R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-oxopropylidene]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
• PubChem CID: 91072462
• Molecular Formula: C32H43FO5
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.31
• IUPAC Name: propyl 7-[(1R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-oxopropylidene]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
• SMILES: CCCOC(=O)CCCC=CC[C@@H]1C(=CCC(=O)C2Cc3ccccc3C2)[C@@H](F)C[C@@H]1OC1CCCCO1
• InChI: InChI=1S/C32H43FO5/c1-2-18-36-31(35)14-6-4-3-5-13-27-26(28(33)22-30(27)38-32-15-9-10-19-37-32)16-17-29(34)25-20-23-11-7-8-12-24(23)21-25/h3,5,7-8,11-12,16,25,27-28,30,32H,2,4,6,9-10,13-15,17-22H2,1H3/t27-,28+,30+,32?/m1/s1
• InChIKey: OSAKBQIEBDQZCV-IAGRMZNCSA-N
• XLogP: 6.63
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 propyl 7-[(1R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-oxopropylidene]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The IUPAC name of propyl 7-[(1R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-oxopropylidene]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 91072462) is propyl 7-[(1R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-oxopropylidene]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

What is the SMILES notation for propyl 7-[(1R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-oxopropylidene]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The canonical SMILES for propyl 7-[(1R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-oxopropylidene]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is CCCOC(=O)CCCC=CC[C@@H]1C(=CCC(=O)C2Cc3ccccc3C2)[C@@H](F)C[C@@H]1OC1CCCCO1.

What is the InChIKey of propyl 7-[(1R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-oxopropylidene]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The InChIKey is OSAKBQIEBDQZCV-IAGRMZNCSA-N. The full InChI is InChI=1S/C32H43FO5/c1-2-18-36-31(35)14-6-4-3-5-13-27-26(28(33)22-30(27)38-32-15-9-10-19-37-32)16-17-29(34)25-20-23-11-7-8-12-24(23)21-25/h3,5,7-8,11-12,16,25,27-28,30,32H,2,4,6,9-10,13-15,17-22H2,1H3/t27-,28+,30+,32?/m1/s1.

What are the key properties of propyl 7-[(1R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-oxopropylidene]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

propyl 7-[(1R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-oxopropylidene]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 526.69 g/mol, XLogP of 6.63, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 7-[(1R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-oxopropylidene]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 91072462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).