6-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,4-dihydro-1H-quinolin-2-one

C23H29NO4S — CID 70558157

IUPAC6-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCCCOc2ccc3c(c2)CCC(=O)N3)cc1
InChIInChI=1S/C23H29NO4S/c1-23(2,3)18-7-10-20(11-8-18)29(26,27)15-5-4-14-28-19-9-12-21-17(16-19)6-13-22(25)24-21/h7-12,16H,4-6,13-15H2,1-3H3,(H,24,25)
InChIKeyPQUWGOOWLZKATB-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.50
Rot. Bonds7

About 6-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,4-dihydro-1H-quinolin-2-one

6-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 70558157) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is 6-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID70558157
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name6-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCCCOc2ccc3c(c2)CCC(=O)N3)cc1
InChIInChI=1S/C23H29NO4S/c1-23(2,3)18-7-10-20(11-8-18)29(26,27)15-5-4-14-28-19-9-12-21-17(16-19)6-13-22(25)24-21/h7-12,16H,4-6,13-15H2,1-3H3,(H,24,25)
InChIKeyPQUWGOOWLZKATB-UHFFFAOYSA-N
XLogP4.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,3-dimethyl-1H-indol-2-one
CID 13084617
6-[4-(1H-1,2,4-triazol-5-ylsulfonyl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20539985
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
6-(3-aminopropylsulfonyl)-3,4-dihydro-1H-quinolin-2-one
CID 116853259
3,3-dimethylbutyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
CID 78858511
3-(4-tert-butylphenyl)-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]propanamide
CID 78891707
methyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
CID 13109798
1,4-dichlorobenzene;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88753256
anisole;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88692964
5-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]pentanehydrazide
CID 63576665
7-(2-ethylsulfonylethoxy)-3,4-dihydro-1H-quinolin-2-one
CID 114940190
N-hydroxy-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 86580849

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,4-dihydro-1H-quinolin-2-one (CID 70558157) is 6-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,4-dihydro-1H-quinolin-2-one is CC(C)(C)c1ccc(S(=O)(=O)CCCCOc2ccc3c(c2)CCC(=O)N3)cc1.
What is the InChIKey of 6-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is PQUWGOOWLZKATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-23(2,3)18-7-10-20(11-8-18)29(26,27)15-5-4-14-28-19-9-12-21-17(16-19)6-13-22(25)24-21/h7-12,16H,4-6,13-15H2,1-3H3,(H,24,25).
What are the key properties of 6-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,4-dihydro-1H-quinolin-2-one?
6-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 415.56 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 70558157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).