[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]methyl hypofluorite

C31H31Cl2F2NO2 — CID 170286607

About [6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]methyl hypofluorite

[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]methyl hypofluorite (PubChem CID 170286607) has the molecular formula C31H31Cl2F2NO2 and a molecular weight of 558.50 g/mol. Its IUPAC name is [6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]methyl hypofluorite.

Molecular Properties

• Compound Name: [6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]methyl hypofluorite
• PubChem CID: 170286607
• Molecular Formula: C31H31Cl2F2NO2
• Molecular Weight: 558.50 g/mol
• Exact Mass: 557.17
• IUPAC Name: [6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]methyl hypofluorite
• SMILES: FCCCN1CCC(Oc2ccc(C3=C(c4ccc(Cl)cc4Cl)CCCc4cc(COF)ccc43)cc2)C1
• InChI: InChI=1S/C31H31Cl2F2NO2/c32-24-8-12-28(30(33)18-24)29-4-1-3-23-17-21(20-37-35)5-11-27(23)31(29)22-6-9-25(10-7-22)38-26-13-16-36(19-26)15-2-14-34/h5-12,17-18,26H,1-4,13-16,19-20H2
• InChIKey: YWRIMAQDNZNIDF-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.50
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]methyl hypofluorite?

The IUPAC name of [6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]methyl hypofluorite (CID 170286607) is [6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]methyl hypofluorite.

What is the SMILES notation for [6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]methyl hypofluorite?

The canonical SMILES for [6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]methyl hypofluorite is FCCCN1CCC(Oc2ccc(C3=C(c4ccc(Cl)cc4Cl)CCCc4cc(COF)ccc43)cc2)C1.

What is the InChIKey of [6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]methyl hypofluorite?

The InChIKey is YWRIMAQDNZNIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2F2NO2/c32-24-8-12-28(30(33)18-24)29-4-1-3-23-17-21(20-37-35)5-11-27(23)31(29)22-6-9-25(10-7-22)38-26-13-16-36(19-26)15-2-14-34/h5-12,17-18,26H,1-4,13-16,19-20H2.

What are the key properties of [6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]methyl hypofluorite?

[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]methyl hypofluorite has a molecular weight of 558.50 g/mol, XLogP of 8.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]methyl hypofluorite is sourced from PubChem (CID 170286607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).