[3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate

C24H21NO5S — CID 101435857

IUPAC[3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(-c2c(OS(=O)(=O)c3ccc(C)cc3)c3ccccc3n(C)c2=O)cc1
InChIInChI=1S/C24H21NO5S/c1-16-8-14-19(15-9-16)31(27,28)30-23-20-6-4-5-7-21(20)25(2)24(26)22(23)17-10-12-18(29-3)13-11-17/h4-15H,1-3H3
InChIKeyFBSQKBDGPKEAEO-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.29
Rot. Bonds5

About [3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate

[3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate (PubChem CID 101435857) has the molecular formula C24H21NO5S and a molecular weight of 435.50 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate
PubChem CID101435857
Molecular FormulaC24H21NO5S
Molecular Weight435.50 g/mol
Exact Mass435.11
IUPAC Name[3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(-c2c(OS(=O)(=O)c3ccc(C)cc3)c3ccccc3n(C)c2=O)cc1
InChIInChI=1S/C24H21NO5S/c1-16-8-14-19(15-9-16)31(27,28)30-23-20-6-4-5-7-21(20)25(2)24(26)22(23)17-10-12-18(29-3)13-11-17/h4-15H,1-3H3
InChIKeyFBSQKBDGPKEAEO-UHFFFAOYSA-N
XLogP4.29
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,3,8-trimethyl-2,4,7-trioxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 2786027
(1-oxopyrrolo[1,2-a]indol-4-yl) 4-methylbenzenesulfonate
CID 15032223
(2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate
CID 22726286
[3-(4-methoxyphenyl)isoquinolin-4-yl] 4-methoxybenzenesulfonate
CID 102229164
3-(4-methoxyphenyl)-4-(4-methylphenyl)isochromen-1-one
CID 122367134
5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrrolo[1,2-a]quinoline
CID 53387757
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
2-(4-methoxyphenyl)-4-methyl-1-(4-methylphenyl)sulfonyl-3-phenylindole
CID 162398288
4-hydroxy-3-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-1-methylquinolin-2-one
CID 137224385
3-[bis(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 132561494
phenyl 9-methylcarbazole-3-sulfonate
CID 134956453
(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) 4-methylbenzenesulfonate
CID 118409335

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate (CID 101435857) is [3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate is COc1ccc(-c2c(OS(=O)(=O)c3ccc(C)cc3)c3ccccc3n(C)c2=O)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate?
The InChIKey is FBSQKBDGPKEAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5S/c1-16-8-14-19(15-9-16)31(27,28)30-23-20-6-4-5-7-21(20)25(2)24(26)22(23)17-10-12-18(29-3)13-11-17/h4-15H,1-3H3.
What are the key properties of [3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate?
[3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate has a molecular weight of 435.50 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101435857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).