3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one

C26H37NO9P2S — CID 86748669

IUPAC3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
SMILESCCOP(=O)(OCC)C(CC1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O)P(=O)(OCC)OCC
InChIInChI=1S/C26H37NO9P2S/c1-6-33-37(29,34-7-2)25(38(30,35-8-3)36-9-4)18-21-19-27(24-13-11-10-12-23(24)26(21)28)39(31,32)22-16-14-20(5)15-17-22/h10-17,21,25H,6-9,18-19H2,1-5H3
InChIKeyXWBQRVGTHXHPKL-UHFFFAOYSA-N
MW601.60 g/mol
LogP6.25
Rot. Bonds14

About 3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one

3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one (PubChem CID 86748669) has the molecular formula C26H37NO9P2S and a molecular weight of 601.60 g/mol. Its IUPAC name is 3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one.

Molecular Properties

Compound Name3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
PubChem CID86748669
Molecular FormulaC26H37NO9P2S
Molecular Weight601.60 g/mol
Exact Mass601.17
IUPAC Name3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
SMILESCCOP(=O)(OCC)C(CC1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O)P(=O)(OCC)OCC
InChIInChI=1S/C26H37NO9P2S/c1-6-33-37(29,34-7-2)25(38(30,35-8-3)36-9-4)18-21-19-27(24-13-11-10-12-23(24)26(21)28)39(31,32)22-16-14-20(5)15-17-22/h10-17,21,25H,6-9,18-19H2,1-5H3
InChIKeyXWBQRVGTHXHPKL-UHFFFAOYSA-N
XLogP6.25
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.60
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 164898133
2-[2,2-bis(diethoxyphosphoryl)ethyl]-2,3-dihydroinden-1-one
CID 10477908
3-[2-(methoxymethoxy)phenyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 134866569
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate
CID 102098728
6-hydroxy-1-(4-methylphenyl)sulfonyl-3-pentyl-2,3-dihydroquinolin-4-one
CID 14422762
(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 44723400
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
2-ethenyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline
CID 10790460
3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate
CID 11079549
(4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 130249167
3-[fluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 154713489

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one?
The IUPAC name of 3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one (CID 86748669) is 3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one.
What is the SMILES notation for 3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one?
The canonical SMILES for 3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one is CCOP(=O)(OCC)C(CC1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O)P(=O)(OCC)OCC.
What is the InChIKey of 3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one?
The InChIKey is XWBQRVGTHXHPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO9P2S/c1-6-33-37(29,34-7-2)25(38(30,35-8-3)36-9-4)18-21-19-27(24-13-11-10-12-23(24)26(21)28)39(31,32)22-16-14-20(5)15-17-22/h10-17,21,25H,6-9,18-19H2,1-5H3.
What are the key properties of 3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one?
3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one has a molecular weight of 601.60 g/mol, XLogP of 6.25, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one is sourced from PubChem (CID 86748669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).