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

C36H49F4NO5S — CID 56592759

IUPACmethyl 4-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]butanoate
SMILESCOC(=O)CCCN(CCCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21)CCCCS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C36H49F4NO5S/c1-46-35(43)14-9-24-41(23-6-7-25-47(44,45)26-10-21-36(38,39)40)22-5-3-2-4-12-34-32(28-15-17-30(37)18-16-28)13-8-11-29-27-31(42)19-20-33(29)34/h15-20,27,42H,2-14,21-26H2,1H3
InChIKeyIWMBHYNYVZQKPH-UHFFFAOYSA-N
MW683.85 g/mol
LogP8.52
Rot. Bonds20

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

methyl 4-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]butanoate (PubChem CID 56592759) has the molecular formula C36H49F4NO5S and a molecular weight of 683.85 g/mol. Its IUPAC name is methyl 4-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]butanoate
PubChem CID56592759
Molecular FormulaC36H49F4NO5S
Molecular Weight683.85 g/mol
Exact Mass683.33
IUPAC Namemethyl 4-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]butanoate
SMILESCOC(=O)CCCN(CCCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21)CCCCS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C36H49F4NO5S/c1-46-35(43)14-9-24-41(23-6-7-25-47(44,45)26-10-21-36(38,39)40)22-5-3-2-4-12-34-32(28-15-17-30(37)18-16-28)13-8-11-29-27-31(42)19-20-33(29)34/h15-20,27,42H,2-14,21-26H2,1H3
InChIKeyIWMBHYNYVZQKPH-UHFFFAOYSA-N
XLogP8.52
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.85
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]butanoate?
The IUPAC name of methyl 4-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]butanoate (CID 56592759) is methyl 4-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]butanoate.
What is the SMILES notation for methyl 4-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]butanoate?
The canonical SMILES for methyl 4-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]butanoate is COC(=O)CCCN(CCCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21)CCCCS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of methyl 4-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]butanoate?
The InChIKey is IWMBHYNYVZQKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49F4NO5S/c1-46-35(43)14-9-24-41(23-6-7-25-47(44,45)26-10-21-36(38,39)40)22-5-3-2-4-12-34-32(28-15-17-30(37)18-16-28)13-8-11-29-27-31(42)19-20-33(29)34/h15-20,27,42H,2-14,21-26H2,1H3.
What are the key properties of methyl 4-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]butanoate?
methyl 4-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]butanoate has a molecular weight of 683.85 g/mol, XLogP of 8.52, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]hexyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]butanoate is sourced from PubChem (CID 56592759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).