[1-methyl-2-oxo-3-[(4-phenylphenyl)methyl]quinolin-4-yl] methanesulfonate

C24H21NO4S — CID 10237970

IUPAC[1-methyl-2-oxo-3-[(4-phenylphenyl)methyl]quinolin-4-yl] methanesulfonate
SMILESCn1c(=O)c(Cc2ccc(-c3ccccc3)cc2)c(OS(C)(=O)=O)c2ccccc21
InChIInChI=1S/C24H21NO4S/c1-25-22-11-7-6-10-20(22)23(29-30(2,27)28)21(24(25)26)16-17-12-14-19(15-13-17)18-8-4-3-5-9-18/h3-15H,16H2,1-2H3
InChIKeyPXBVITKPCHPYSZ-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.13
Rot. Bonds5

About [1-methyl-2-oxo-3-[(4-phenylphenyl)methyl]quinolin-4-yl] methanesulfonate

[1-methyl-2-oxo-3-[(4-phenylphenyl)methyl]quinolin-4-yl] methanesulfonate (PubChem CID 10237970) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is [1-methyl-2-oxo-3-[(4-phenylphenyl)methyl]quinolin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[1-methyl-2-oxo-3-[(4-phenylphenyl)methyl]quinolin-4-yl] methanesulfonate
PubChem CID10237970
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Name[1-methyl-2-oxo-3-[(4-phenylphenyl)methyl]quinolin-4-yl] methanesulfonate
SMILESCn1c(=O)c(Cc2ccc(-c3ccccc3)cc2)c(OS(C)(=O)=O)c2ccccc21
InChIInChI=1S/C24H21NO4S/c1-25-22-11-7-6-10-20(22)23(29-30(2,27)28)21(24(25)26)16-17-12-14-19(15-13-17)18-8-4-3-5-9-18/h3-15H,16H2,1-2H3
InChIKeyPXBVITKPCHPYSZ-UHFFFAOYSA-N
XLogP4.13
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[(4-methoxyphenyl)methyl]-1-methylquinolin-2-one
CID 54687716
4-hydroxy-1-methyl-3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]quinolin-2-one
CID 54696598
3-[[4-(dimethylamino)phenyl]methyl]-4-hydroxy-1-methylquinolin-2-one
CID 54707812
4-(3-benzyl-1-methylindol-2-yl)benzonitrile
CID 102600106
10-methyl-2-phenylacridin-9-one
CID 18533849
1-methyl-3-methylsulfonyl-2-phenylindole
CID 102275352
3-bromo-1-methyl-4-phenylquinolin-2-one
CID 50999162
methyl 2-(1,4-dimethyl-2-oxoquinolin-3-yl)acetate
CID 13405582
9-(4-phenylphenyl)-3-[4-[4-[(4-phenylphenyl)methyl]phenyl]phenyl]carbazole
CID 158819686
9-phenyl-3-[4-[[4-(4-phenylphenyl)phenyl]methyl]phenyl]carbazole
CID 157272513
9-methyl-3-(9-methylcarbazol-3-yl)-6-(4-phenylphenyl)carbazole
CID 134359342
(2-chloro-1-methylindol-3-yl)methanamine;methanesulfonic acid
CID 17385282

Frequently Asked Questions

What is the IUPAC name of [1-methyl-2-oxo-3-[(4-phenylphenyl)methyl]quinolin-4-yl] methanesulfonate?
The IUPAC name of [1-methyl-2-oxo-3-[(4-phenylphenyl)methyl]quinolin-4-yl] methanesulfonate (CID 10237970) is [1-methyl-2-oxo-3-[(4-phenylphenyl)methyl]quinolin-4-yl] methanesulfonate.
What is the SMILES notation for [1-methyl-2-oxo-3-[(4-phenylphenyl)methyl]quinolin-4-yl] methanesulfonate?
The canonical SMILES for [1-methyl-2-oxo-3-[(4-phenylphenyl)methyl]quinolin-4-yl] methanesulfonate is Cn1c(=O)c(Cc2ccc(-c3ccccc3)cc2)c(OS(C)(=O)=O)c2ccccc21.
What is the InChIKey of [1-methyl-2-oxo-3-[(4-phenylphenyl)methyl]quinolin-4-yl] methanesulfonate?
The InChIKey is PXBVITKPCHPYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-25-22-11-7-6-10-20(22)23(29-30(2,27)28)21(24(25)26)16-17-12-14-19(15-13-17)18-8-4-3-5-9-18/h3-15H,16H2,1-2H3.
What are the key properties of [1-methyl-2-oxo-3-[(4-phenylphenyl)methyl]quinolin-4-yl] methanesulfonate?
[1-methyl-2-oxo-3-[(4-phenylphenyl)methyl]quinolin-4-yl] methanesulfonate has a molecular weight of 419.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-2-oxo-3-[(4-phenylphenyl)methyl]quinolin-4-yl] methanesulfonate is sourced from PubChem (CID 10237970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).