(3S)-5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one

C26H33FO5 — CID 145469354

About (3S)-5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one

(3S)-5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one (PubChem CID 145469354) has the molecular formula C26H33FO5 and a molecular weight of 444.54 g/mol. Its IUPAC name is (3S)-5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

• Compound Name: (3S)-5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one
• PubChem CID: 145469354
• Molecular Formula: C26H33FO5
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.23
• IUPAC Name: (3S)-5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one
• SMILES: COCCCOc1cc(COCCC2C[C@@H](C(C)C)C(=O)O2)ccc1-c1ccc(F)cc1
• InChI: InChI=1S/C26H33FO5/c1-18(2)24-16-22(32-26(24)28)11-14-30-17-19-5-10-23(20-6-8-21(27)9-7-20)25(15-19)31-13-4-12-29-3/h5-10,15,18,22,24H,4,11-14,16-17H2,1-3H3/t22?,24-/m0/s1
• InChIKey: BEEIBLXIZPPCGQ-GITCGBDTSA-N
• XLogP: 5.40
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one?

The IUPAC name of (3S)-5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one (CID 145469354) is (3S)-5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one.

What is the SMILES notation for (3S)-5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one?

The canonical SMILES for (3S)-5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one is COCCCOc1cc(COCCC2C[C@@H](C(C)C)C(=O)O2)ccc1-c1ccc(F)cc1.

What is the InChIKey of (3S)-5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one?

The InChIKey is BEEIBLXIZPPCGQ-GITCGBDTSA-N. The full InChI is InChI=1S/C26H33FO5/c1-18(2)24-16-22(32-26(24)28)11-14-30-17-19-5-10-23(20-6-8-21(27)9-7-20)25(15-19)31-13-4-12-29-3/h5-10,15,18,22,24H,4,11-14,16-17H2,1-3H3/t22?,24-/m0/s1.

What are the key properties of (3S)-5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one?

(3S)-5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one has a molecular weight of 444.54 g/mol, XLogP of 5.40, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 145469354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).