[2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] trifluoromethanesulfonate

C29H22F3NO4S — CID 86613923

IUPAC[2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] trifluoromethanesulfonate
SMILESO=C1CCc2c(OS(=O)(=O)C(F)(F)F)ccc(-c3ccccc3)c2N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H22F3NO4S/c30-29(31,32)38(35,36)37-26-17-15-24(23-9-5-2-6-10-23)28-25(26)16-18-27(34)33(28)19-20-11-13-22(14-12-20)21-7-3-1-4-8-21/h1-15,17H,16,18-19H2
InChIKeyOIWANIRLCWRYMJ-UHFFFAOYSA-N
MW537.56 g/mol
LogP6.73
Rot. Bonds6

About [2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] trifluoromethanesulfonate

[2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] trifluoromethanesulfonate (PubChem CID 86613923) has the molecular formula C29H22F3NO4S and a molecular weight of 537.56 g/mol. Its IUPAC name is [2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] trifluoromethanesulfonate
PubChem CID86613923
Molecular FormulaC29H22F3NO4S
Molecular Weight537.56 g/mol
Exact Mass537.12
IUPAC Name[2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] trifluoromethanesulfonate
SMILESO=C1CCc2c(OS(=O)(=O)C(F)(F)F)ccc(-c3ccccc3)c2N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H22F3NO4S/c30-29(31,32)38(35,36)37-26-17-15-24(23-9-5-2-6-10-23)28-25(26)16-18-27(34)33(28)19-20-11-13-22(14-12-20)21-7-3-1-4-8-21/h1-15,17H,16,18-19H2
InChIKeyOIWANIRLCWRYMJ-UHFFFAOYSA-N
XLogP6.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.56
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] trifluoromethanesulfonate?
The IUPAC name of [2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] trifluoromethanesulfonate (CID 86613923) is [2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] trifluoromethanesulfonate is O=C1CCc2c(OS(=O)(=O)C(F)(F)F)ccc(-c3ccccc3)c2N1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] trifluoromethanesulfonate?
The InChIKey is OIWANIRLCWRYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3NO4S/c30-29(31,32)38(35,36)37-26-17-15-24(23-9-5-2-6-10-23)28-25(26)16-18-27(34)33(28)19-20-11-13-22(14-12-20)21-7-3-1-4-8-21/h1-15,17H,16,18-19H2.
What are the key properties of [2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] trifluoromethanesulfonate?
[2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] trifluoromethanesulfonate has a molecular weight of 537.56 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86613923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).