3-fluoro-1-[3-[4-[6-(2-fluoro-4-methylphenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidin-1-yl]propane-1,1-diol

C31H33F2NO4 — CID 130357499

About 3-fluoro-1-[3-[4-[6-(2-fluoro-4-methylphenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidin-1-yl]propane-1,1-diol

3-fluoro-1-[3-[4-[6-(2-fluoro-4-methylphenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidin-1-yl]propane-1,1-diol (PubChem CID 130357499) has the molecular formula C31H33F2NO4 and a molecular weight of 521.60 g/mol. Its IUPAC name is 3-fluoro-1-[3-[4-[6-(2-fluoro-4-methylphenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidin-1-yl]propane-1,1-diol.

Molecular Properties

• Compound Name: 3-fluoro-1-[3-[4-[6-(2-fluoro-4-methylphenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidin-1-yl]propane-1,1-diol
• PubChem CID: 130357499
• Molecular Formula: C31H33F2NO4
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.24
• IUPAC Name: 3-fluoro-1-[3-[4-[6-(2-fluoro-4-methylphenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidin-1-yl]propane-1,1-diol
• SMILES: Cc1ccc(C2=C(c3ccc(OC4CCN(C(O)(O)CCF)C4)cc3)c3ccc(O)cc3CCC2)c(F)c1
• InChI: InChI=1S/C31H33F2NO4/c1-20-5-11-27(29(33)17-20)28-4-2-3-22-18-23(35)8-12-26(22)30(28)21-6-9-24(10-7-21)38-25-13-16-34(19-25)31(36,37)14-15-32/h5-12,17-18,25,35-37H,2-4,13-16,19H2,1H3
• InChIKey: SOPNJTZIPRTSCX-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 73.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[3-[4-[6-(2-fluoro-4-methylphenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidin-1-yl]propane-1,1-diol?

The IUPAC name of 3-fluoro-1-[3-[4-[6-(2-fluoro-4-methylphenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidin-1-yl]propane-1,1-diol (CID 130357499) is 3-fluoro-1-[3-[4-[6-(2-fluoro-4-methylphenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidin-1-yl]propane-1,1-diol.

What is the SMILES notation for 3-fluoro-1-[3-[4-[6-(2-fluoro-4-methylphenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidin-1-yl]propane-1,1-diol?

The canonical SMILES for 3-fluoro-1-[3-[4-[6-(2-fluoro-4-methylphenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidin-1-yl]propane-1,1-diol is Cc1ccc(C2=C(c3ccc(OC4CCN(C(O)(O)CCF)C4)cc3)c3ccc(O)cc3CCC2)c(F)c1.

What is the InChIKey of 3-fluoro-1-[3-[4-[6-(2-fluoro-4-methylphenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidin-1-yl]propane-1,1-diol?

The InChIKey is SOPNJTZIPRTSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2NO4/c1-20-5-11-27(29(33)17-20)28-4-2-3-22-18-23(35)8-12-26(22)30(28)21-6-9-24(10-7-21)38-25-13-16-34(19-25)31(36,37)14-15-32/h5-12,17-18,25,35-37H,2-4,13-16,19H2,1H3.

What are the key properties of 3-fluoro-1-[3-[4-[6-(2-fluoro-4-methylphenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidin-1-yl]propane-1,1-diol?

3-fluoro-1-[3-[4-[6-(2-fluoro-4-methylphenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidin-1-yl]propane-1,1-diol has a molecular weight of 521.60 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-1-[3-[4-[6-(2-fluoro-4-methylphenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidin-1-yl]propane-1,1-diol is sourced from PubChem (CID 130357499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).