methyl 2-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]acetate

C34H45F4NO5S — CID 56592597

About methyl 2-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]acetate

methyl 2-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]acetate (PubChem CID 56592597) has the molecular formula C34H45F4NO5S and a molecular weight of 655.80 g/mol. Its IUPAC name is methyl 2-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]acetate
• PubChem CID: 56592597
• Molecular Formula: C34H45F4NO5S
• Molecular Weight: 655.80 g/mol
• Exact Mass: 655.30
• IUPAC Name: methyl 2-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]acetate
• SMILES: COC(=O)CN(CCCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21)CCCCS(=O)(=O)CCCC(F)(F)F
• InChI: InChI=1S/C34H45F4NO5S/c1-44-33(41)25-39(21-6-7-22-45(42,43)23-9-19-34(36,37)38)20-5-3-2-4-11-32-30(26-13-15-28(35)16-14-26)12-8-10-27-24-29(40)17-18-31(27)32/h13-18,24,40H,2-12,19-23,25H2,1H3
• InChIKey: LEYIMOFWASIKSU-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.80
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]acetate?

The IUPAC name of methyl 2-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]acetate (CID 56592597) is methyl 2-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]acetate.

What is the SMILES notation for methyl 2-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]acetate?

The canonical SMILES for methyl 2-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]acetate is COC(=O)CN(CCCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21)CCCCS(=O)(=O)CCCC(F)(F)F.

What is the InChIKey of methyl 2-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]acetate?

The InChIKey is LEYIMOFWASIKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F4NO5S/c1-44-33(41)25-39(21-6-7-22-45(42,43)23-9-19-34(36,37)38)20-5-3-2-4-11-32-30(26-13-15-28(35)16-14-26)12-8-10-27-24-29(40)17-18-31(27)32/h13-18,24,40H,2-12,19-23,25H2,1H3.

What are the key properties of methyl 2-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]acetate?

methyl 2-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]acetate has a molecular weight of 655.80 g/mol, XLogP of 7.74, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]acetate is sourced from PubChem (CID 56592597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).