6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C32H34F3NO3 — CID 130232875

About 6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 130232875) has the molecular formula C32H34F3NO3 and a molecular weight of 537.62 g/mol. Its IUPAC name is 6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

• Compound Name: 6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• PubChem CID: 130232875
• Molecular Formula: C32H34F3NO3
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.25
• IUPAC Name: 6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• SMILES: CCOc1c(F)cc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc1F
• InChI: InChI=1S/C32H34F3NO3/c1-2-38-32-29(34)18-23(19-30(32)35)27-6-3-5-22-17-24(37)9-12-28(22)31(27)21-7-10-25(11-8-21)39-26-13-16-36(20-26)15-4-14-33/h7-12,17-19,26,37H,2-6,13-16,20H2,1H3/t26-/m0/s1
• InChIKey: AOYHMYQYNDRVNR-SANMLTNESA-N
• XLogP: 7.18
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 130232875) is 6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

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

The canonical SMILES for 6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is CCOc1c(F)cc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc1F.

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

The InChIKey is AOYHMYQYNDRVNR-SANMLTNESA-N. The full InChI is InChI=1S/C32H34F3NO3/c1-2-38-32-29(34)18-23(19-30(32)35)27-6-3-5-22-17-24(37)9-12-28(22)31(27)21-7-10-25(11-8-21)39-26-13-16-36(20-26)15-4-14-33/h7-12,17-19,26,37H,2-6,13-16,20H2,1H3/t26-/m0/s1.

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

6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 537.62 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-ethoxy-3,5-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 130232875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).