[2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] 10,10,10-trifluorodecane-1-sulfonate

C38H40F3NO4S — CID 152673207

IUPAC[2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] 10,10,10-trifluorodecane-1-sulfonate
SMILESO=C1CCc2c(OS(=O)(=O)CCCCCCCCCC(F)(F)F)ccc(-c3ccccc3)c2N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H40F3NO4S/c39-38(40,41)26-12-4-2-1-3-5-13-27-47(44,45)46-35-24-22-33(32-16-10-7-11-17-32)37-34(35)23-25-36(43)42(37)28-29-18-20-31(21-19-29)30-14-8-6-9-15-30/h6-11,14-22,24H,1-5,12-13,23,25-28H2
InChIKeyZLZDTZIDVPHAPE-UHFFFAOYSA-N
MW663.80 g/mol
LogP9.89
Rot. Bonds15

About [2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] 10,10,10-trifluorodecane-1-sulfonate

[2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] 10,10,10-trifluorodecane-1-sulfonate (PubChem CID 152673207) has the molecular formula C38H40F3NO4S and a molecular weight of 663.80 g/mol. Its IUPAC name is [2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] 10,10,10-trifluorodecane-1-sulfonate.

Molecular Properties

Compound Name[2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] 10,10,10-trifluorodecane-1-sulfonate
PubChem CID152673207
Molecular FormulaC38H40F3NO4S
Molecular Weight663.80 g/mol
Exact Mass663.26
IUPAC Name[2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] 10,10,10-trifluorodecane-1-sulfonate
SMILESO=C1CCc2c(OS(=O)(=O)CCCCCCCCCC(F)(F)F)ccc(-c3ccccc3)c2N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H40F3NO4S/c39-38(40,41)26-12-4-2-1-3-5-13-27-47(44,45)46-35-24-22-33(32-16-10-7-11-17-32)37-34(35)23-25-36(43)42(37)28-29-18-20-31(21-19-29)30-14-8-6-9-15-30/h6-11,14-22,24H,1-5,12-13,23,25-28H2
InChIKeyZLZDTZIDVPHAPE-UHFFFAOYSA-N
XLogP9.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.80
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] 10,10,10-trifluorodecane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] 10,10,10-trifluorodecane-1-sulfonate?
The IUPAC name of [2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] 10,10,10-trifluorodecane-1-sulfonate (CID 152673207) is [2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] 10,10,10-trifluorodecane-1-sulfonate.
What is the SMILES notation for [2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] 10,10,10-trifluorodecane-1-sulfonate?
The canonical SMILES for [2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] 10,10,10-trifluorodecane-1-sulfonate is O=C1CCc2c(OS(=O)(=O)CCCCCCCCCC(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] 10,10,10-trifluorodecane-1-sulfonate?
The InChIKey is ZLZDTZIDVPHAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F3NO4S/c39-38(40,41)26-12-4-2-1-3-5-13-27-47(44,45)46-35-24-22-33(32-16-10-7-11-17-32)37-34(35)23-25-36(43)42(37)28-29-18-20-31(21-19-29)30-14-8-6-9-15-30/h6-11,14-22,24H,1-5,12-13,23,25-28H2.
What are the key properties of [2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] 10,10,10-trifluorodecane-1-sulfonate?
[2-oxo-8-phenyl-1-[(4-phenylphenyl)methyl]-3,4-dihydroquinolin-5-yl] 10,10,10-trifluorodecane-1-sulfonate has a molecular weight of 663.80 g/mol, XLogP of 9.89, 15 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] 10,10,10-trifluorodecane-1-sulfonate is sourced from PubChem (CID 152673207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).