7-[4-(3,4-dichlorophenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one

C20H20Cl2N2O4S — CID 88690884

IUPAC7-[4-(3,4-dichlorophenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
SMILESCC1(C)OC(=O)Nc2cc(OCCCC=NOSc3ccc(Cl)c(Cl)c3)ccc21
InChIInChI=1S/C20H20Cl2N2O4S/c1-20(2)15-7-5-13(11-18(15)24-19(25)27-20)26-10-4-3-9-23-28-29-14-6-8-16(21)17(22)12-14/h5-9,11-12H,3-4,10H2,1-2H3,(H,24,25)
InChIKeyAZXNEAZLMKJAEQ-UHFFFAOYSA-N
MW455.36 g/mol
LogP6.66
Rot. Bonds8

About 7-[4-(3,4-dichlorophenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one

7-[4-(3,4-dichlorophenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one (PubChem CID 88690884) has the molecular formula C20H20Cl2N2O4S and a molecular weight of 455.36 g/mol. Its IUPAC name is 7-[4-(3,4-dichlorophenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name7-[4-(3,4-dichlorophenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
PubChem CID88690884
Molecular FormulaC20H20Cl2N2O4S
Molecular Weight455.36 g/mol
Exact Mass454.05
IUPAC Name7-[4-(3,4-dichlorophenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
SMILESCC1(C)OC(=O)Nc2cc(OCCCC=NOSc3ccc(Cl)c(Cl)c3)ccc21
InChIInChI=1S/C20H20Cl2N2O4S/c1-20(2)15-7-5-13(11-18(15)24-19(25)27-20)26-10-4-3-9-23-28-29-14-6-8-16(21)17(22)12-14/h5-9,11-12H,3-4,10H2,1-2H3,(H,24,25)
InChIKeyAZXNEAZLMKJAEQ-UHFFFAOYSA-N
XLogP6.66
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 56.66
H-Bond Donors ≤ 51
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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Related Compounds

7-chloro-4,4-dimethyl-6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1H-3,1-benzoxazin-2-one
CID 88690975
6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 88691199
5-[4-(4-chlorophenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one
CID 88692279
6-[3-(4-cyclohexylphenyl)sulfanyloxyiminopropoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 88703515
6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1,4-dihydro-3,1-benzoxazin-2-one
CID 88691275
6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 88692836
6-[4-(4-chlorophenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 13260557
4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one
CID 13260559
6-(4-benzylsulfanylbutoxy)-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 13260531
(2-acetyl-4-tert-butylphenyl)-[4-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylidene]-sulfanyloxyazanium
CID 88690971
5-[4-(2-butanoyl-3,4-dimethoxyphenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one
CID 88692521
4,4-dimethyl-6-(4-pyridin-2-ylsulfinylbutoxy)-1H-3,1-benzoxazin-2-one
CID 13260598

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,4-dichlorophenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The IUPAC name of 7-[4-(3,4-dichlorophenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one (CID 88690884) is 7-[4-(3,4-dichlorophenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 7-[4-(3,4-dichlorophenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 7-[4-(3,4-dichlorophenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one is CC1(C)OC(=O)Nc2cc(OCCCC=NOSc3ccc(Cl)c(Cl)c3)ccc21.
What is the InChIKey of 7-[4-(3,4-dichlorophenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The InChIKey is AZXNEAZLMKJAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4S/c1-20(2)15-7-5-13(11-18(15)24-19(25)27-20)26-10-4-3-9-23-28-29-14-6-8-16(21)17(22)12-14/h5-9,11-12H,3-4,10H2,1-2H3,(H,24,25).
What are the key properties of 7-[4-(3,4-dichlorophenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
7-[4-(3,4-dichlorophenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one has a molecular weight of 455.36 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3,4-dichlorophenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 88690884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).