6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylbutoxy]-1H-quinolin-2-one

C27H35NO5S — CID 88796331

IUPAC6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylbutoxy]-1H-quinolin-2-one
SMILESCC(C)(C)c1cc(S(=O)(=O)CCCCOc2ccc3[nH]c(=O)ccc3c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H35NO5S/c1-26(2,3)21-16-20(17-22(25(21)30)27(4,5)6)34(31,32)14-8-7-13-33-19-10-11-23-18(15-19)9-12-24(29)28-23/h9-12,15-17,30H,7-8,13-14H2,1-6H3,(H,28,29)
InChIKeyAUYSXOJPAWORIE-UHFFFAOYSA-N
MW485.65 g/mol
LogP5.46
Rot. Bonds7

About 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylbutoxy]-1H-quinolin-2-one

6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylbutoxy]-1H-quinolin-2-one (PubChem CID 88796331) has the molecular formula C27H35NO5S and a molecular weight of 485.65 g/mol. Its IUPAC name is 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylbutoxy]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylbutoxy]-1H-quinolin-2-one
PubChem CID88796331
Molecular FormulaC27H35NO5S
Molecular Weight485.65 g/mol
Exact Mass485.22
IUPAC Name6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylbutoxy]-1H-quinolin-2-one
SMILESCC(C)(C)c1cc(S(=O)(=O)CCCCOc2ccc3[nH]c(=O)ccc3c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H35NO5S/c1-26(2,3)21-16-20(17-22(25(21)30)27(4,5)6)34(31,32)14-8-7-13-33-19-10-11-23-18(15-19)9-12-24(29)28-23/h9-12,15-17,30H,7-8,13-14H2,1-6H3,(H,28,29)
InChIKeyAUYSXOJPAWORIE-UHFFFAOYSA-N
XLogP5.46
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylbutoxy]-1H-quinolin-2-one?
The IUPAC name of 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylbutoxy]-1H-quinolin-2-one (CID 88796331) is 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylbutoxy]-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylbutoxy]-1H-quinolin-2-one?
The canonical SMILES for 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylbutoxy]-1H-quinolin-2-one is CC(C)(C)c1cc(S(=O)(=O)CCCCOc2ccc3[nH]c(=O)ccc3c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylbutoxy]-1H-quinolin-2-one?
The InChIKey is AUYSXOJPAWORIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO5S/c1-26(2,3)21-16-20(17-22(25(21)30)27(4,5)6)34(31,32)14-8-7-13-33-19-10-11-23-18(15-19)9-12-24(29)28-23/h9-12,15-17,30H,7-8,13-14H2,1-6H3,(H,28,29).
What are the key properties of 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylbutoxy]-1H-quinolin-2-one?
6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylbutoxy]-1H-quinolin-2-one has a molecular weight of 485.65 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylbutoxy]-1H-quinolin-2-one is sourced from PubChem (CID 88796331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).