N-(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl)oxy-N-(trifluoromethylsulfanyl)hydroxylamine

C18H18F3NO4S — CID 167216248

IUPACN-(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl)oxy-N-(trifluoromethylsulfanyl)hydroxylamine
SMILESCOc1cc(ON(O)SC(F)(F)F)cc2c1-c1cc(C)ccc1C(C)(C)O2
InChIInChI=1S/C18H18F3NO4S/c1-10-5-6-13-12(7-10)16-14(24-4)8-11(9-15(16)25-17(13,2)3)26-22(23)27-18(19,20)21/h5-9,23H,1-4H3
InChIKeyBKZFKDXJOYYTQV-UHFFFAOYSA-N
MW401.41 g/mol
LogP5.45
Rot. Bonds4

About N-(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl)oxy-N-(trifluoromethylsulfanyl)hydroxylamine

N-(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl)oxy-N-(trifluoromethylsulfanyl)hydroxylamine (PubChem CID 167216248) has the molecular formula C18H18F3NO4S and a molecular weight of 401.41 g/mol. Its IUPAC name is N-(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl)oxy-N-(trifluoromethylsulfanyl)hydroxylamine.

Molecular Properties

Compound NameN-(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl)oxy-N-(trifluoromethylsulfanyl)hydroxylamine
PubChem CID167216248
Molecular FormulaC18H18F3NO4S
Molecular Weight401.41 g/mol
Exact Mass401.09
IUPAC NameN-(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl)oxy-N-(trifluoromethylsulfanyl)hydroxylamine
SMILESCOc1cc(ON(O)SC(F)(F)F)cc2c1-c1cc(C)ccc1C(C)(C)O2
InChIInChI=1S/C18H18F3NO4S/c1-10-5-6-13-12(7-10)16-14(24-4)8-11(9-15(16)25-17(13,2)3)26-22(23)27-18(19,20)21/h5-9,23H,1-4H3
InChIKeyBKZFKDXJOYYTQV-UHFFFAOYSA-N
XLogP5.45
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.41
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl)oxy-N-(trifluoromethylsulfanyl)hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl) trifluoromethanesulfonate
CID 165112761
3-[(E)-2-(4-methoxyphenyl)ethenyl]-6,6,9-trimethylbenzo[c]chromen-1-ol
CID 165112766
6,6,9-trimethylbenzo[c]chromen-1-ol
CID 21423359
3-butyl-6,6,9-trimethylbenzo[c]chromen-1-ol;3-ethyl-6,6,9-trimethylbenzo[c]chromen-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;3,6,6,9-tetramethylbenzo[c]chromen-1-ol;6,6,9-trimethyl-3-propylbenzo[c]chromen-1-ol
CID 160916572
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate
CID 90473109
ethane;6,6,9-trimethyl-3-propylbenzo[c]chromen-1-ol
CID 142318370
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate
CID 118642883
1-hydroxy-3,6,6,9-tetramethyl-N-propan-2-ylbenzo[c]chromene-2-carboxamide
CID 156715827
(1-hydroxy-6,6,9-trimethyl-3-propylbenzo[c]chromen-2-yl)methanediol
CID 162680211
1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde
CID 166514105
10-methoxy-5,5-dimethyl-8-propan-2-ylchromeno[4,3-c]pyridine
CID 23849194
1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid
CID 155242166

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl)oxy-N-(trifluoromethylsulfanyl)hydroxylamine?
The IUPAC name of N-(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl)oxy-N-(trifluoromethylsulfanyl)hydroxylamine (CID 167216248) is N-(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl)oxy-N-(trifluoromethylsulfanyl)hydroxylamine.
What is the SMILES notation for N-(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl)oxy-N-(trifluoromethylsulfanyl)hydroxylamine?
The canonical SMILES for N-(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl)oxy-N-(trifluoromethylsulfanyl)hydroxylamine is COc1cc(ON(O)SC(F)(F)F)cc2c1-c1cc(C)ccc1C(C)(C)O2.
What is the InChIKey of N-(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl)oxy-N-(trifluoromethylsulfanyl)hydroxylamine?
The InChIKey is BKZFKDXJOYYTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4S/c1-10-5-6-13-12(7-10)16-14(24-4)8-11(9-15(16)25-17(13,2)3)26-22(23)27-18(19,20)21/h5-9,23H,1-4H3.
What are the key properties of N-(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl)oxy-N-(trifluoromethylsulfanyl)hydroxylamine?
N-(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl)oxy-N-(trifluoromethylsulfanyl)hydroxylamine has a molecular weight of 401.41 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl)oxy-N-(trifluoromethylsulfanyl)hydroxylamine is sourced from PubChem (CID 167216248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).