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

C27H36N2O4S — CID 88692836

IUPAC6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)(C)c1cc(SON=CCCCOc2ccc3c(c2)CCC(=O)N3)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H36N2O4S/c1-26(2,3)21-16-20(17-22(25(21)31)27(4,5)6)34-33-28-13-7-8-14-32-19-10-11-23-18(15-19)9-12-24(30)29-23/h10-11,13,15-17,31H,7-9,12,14H2,1-6H3,(H,29,30)
InChIKeyRNOCGZFZMIKLDL-UHFFFAOYSA-N
MW484.66 g/mol
LogP6.74
Rot. Bonds8

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

6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 88692836) has the molecular formula C27H36N2O4S and a molecular weight of 484.66 g/mol. Its IUPAC name is 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID88692836
Molecular FormulaC27H36N2O4S
Molecular Weight484.66 g/mol
Exact Mass484.24
IUPAC Name6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)(C)c1cc(SON=CCCCOc2ccc3c(c2)CCC(=O)N3)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H36N2O4S/c1-26(2,3)21-16-20(17-22(25(21)31)27(4,5)6)34-33-28-13-7-8-14-32-19-10-11-23-18(15-19)9-12-24(30)29-23/h10-11,13,15-17,31H,7-9,12,14H2,1-6H3,(H,29,30)
InChIKeyRNOCGZFZMIKLDL-UHFFFAOYSA-N
XLogP6.74
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.66
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-3,4-dihydro-1H-quinolin-2-one (CID 88692836) is 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-3,4-dihydro-1H-quinolin-2-one is CC(C)(C)c1cc(SON=CCCCOc2ccc3c(c2)CCC(=O)N3)cc(C(C)(C)C)c1O.
What is the InChIKey of 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is RNOCGZFZMIKLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4S/c1-26(2,3)21-16-20(17-22(25(21)31)27(4,5)6)34-33-28-13-7-8-14-32-19-10-11-23-18(15-19)9-12-24(30)29-23/h10-11,13,15-17,31H,7-9,12,14H2,1-6H3,(H,29,30).
What are the key properties of 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-3,4-dihydro-1H-quinolin-2-one?
6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 484.66 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 88692836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).