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

C32H43F4NO3S — CID 56589644

IUPAC6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCN(CCCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21)CCCCS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C32H43F4NO3S/c1-37(21-6-7-22-41(39,40)23-9-19-32(34,35)36)20-5-3-2-4-11-31-29(25-13-15-27(33)16-14-25)12-8-10-26-24-28(38)17-18-30(26)31/h13-18,24,38H,2-12,19-23H2,1H3
InChIKeyMYPURAMMRGKUPN-UHFFFAOYSA-N
MW597.76 g/mol
LogP8.20
Rot. Bonds16

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

6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 56589644) has the molecular formula C32H43F4NO3S and a molecular weight of 597.76 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID56589644
Molecular FormulaC32H43F4NO3S
Molecular Weight597.76 g/mol
Exact Mass597.29
IUPAC Name6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCN(CCCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21)CCCCS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C32H43F4NO3S/c1-37(21-6-7-22-41(39,40)23-9-19-32(34,35)36)20-5-3-2-4-11-31-29(25-13-15-27(33)16-14-25)12-8-10-26-24-28(38)17-18-30(26)31/h13-18,24,38H,2-12,19-23H2,1H3
InChIKeyMYPURAMMRGKUPN-UHFFFAOYSA-N
XLogP8.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 56589644) is 6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is CN(CCCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21)CCCCS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is MYPURAMMRGKUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F4NO3S/c1-37(21-6-7-22-41(39,40)23-9-19-32(34,35)36)20-5-3-2-4-11-31-29(25-13-15-27(33)16-14-25)12-8-10-26-24-28(38)17-18-30(26)31/h13-18,24,38H,2-12,19-23H2,1H3.
What are the key properties of 6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 597.76 g/mol, XLogP of 8.20, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,4-trifluorobutylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 56589644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).