7-chloro-4,4-dimethyl-6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1H-3,1-benzoxazin-2-one

C21H23ClN2O4S — CID 88690975

IUPAC7-chloro-4,4-dimethyl-6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1H-3,1-benzoxazin-2-one
SMILESCc1ccc(SON=CCCCOc2cc3c(cc2Cl)NC(=O)OC3(C)C)cc1
InChIInChI=1S/C21H23ClN2O4S/c1-14-6-8-15(9-7-14)29-28-23-10-4-5-11-26-19-12-16-18(13-17(19)22)24-20(25)27-21(16,2)3/h6-10,12-13H,4-5,11H2,1-3H3,(H,24,25)
InChIKeyBZFLGCQDYCTJSQ-UHFFFAOYSA-N
MW434.95 g/mol
LogP6.31
Rot. Bonds8

About 7-chloro-4,4-dimethyl-6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1H-3,1-benzoxazin-2-one

7-chloro-4,4-dimethyl-6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1H-3,1-benzoxazin-2-one (PubChem CID 88690975) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is 7-chloro-4,4-dimethyl-6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name7-chloro-4,4-dimethyl-6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1H-3,1-benzoxazin-2-one
PubChem CID88690975
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name7-chloro-4,4-dimethyl-6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1H-3,1-benzoxazin-2-one
SMILESCc1ccc(SON=CCCCOc2cc3c(cc2Cl)NC(=O)OC3(C)C)cc1
InChIInChI=1S/C21H23ClN2O4S/c1-14-6-8-15(9-7-14)29-28-23-10-4-5-11-26-19-12-16-18(13-17(19)22)24-20(25)27-21(16,2)3/h6-10,12-13H,4-5,11H2,1-3H3,(H,24,25)
InChIKeyBZFLGCQDYCTJSQ-UHFFFAOYSA-N
XLogP6.31
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.95
LogP ≤ 56.31
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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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4,4-dimethyl-6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1H-3,1-benzoxazin-2-one?
The IUPAC name of 7-chloro-4,4-dimethyl-6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1H-3,1-benzoxazin-2-one (CID 88690975) is 7-chloro-4,4-dimethyl-6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 7-chloro-4,4-dimethyl-6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 7-chloro-4,4-dimethyl-6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1H-3,1-benzoxazin-2-one is Cc1ccc(SON=CCCCOc2cc3c(cc2Cl)NC(=O)OC3(C)C)cc1.
What is the InChIKey of 7-chloro-4,4-dimethyl-6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1H-3,1-benzoxazin-2-one?
The InChIKey is BZFLGCQDYCTJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-14-6-8-15(9-7-14)29-28-23-10-4-5-11-26-19-12-16-18(13-17(19)22)24-20(25)27-21(16,2)3/h6-10,12-13H,4-5,11H2,1-3H3,(H,24,25).
What are the key properties of 7-chloro-4,4-dimethyl-6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1H-3,1-benzoxazin-2-one?
7-chloro-4,4-dimethyl-6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1H-3,1-benzoxazin-2-one has a molecular weight of 434.95 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4,4-dimethyl-6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 88690975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).