[2-ethyl-3,7-dimethyl-6-[4-(trifluoromethoxy)phenoxy]quinolin-4-yl] 4-methylbenzenesulfonate

C27H24F3NO5S — CID 175118831

IUPAC[2-ethyl-3,7-dimethyl-6-[4-(trifluoromethoxy)phenoxy]quinolin-4-yl] 4-methylbenzenesulfonate
SMILESCCc1nc2cc(C)c(Oc3ccc(OC(F)(F)F)cc3)cc2c(OS(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C27H24F3NO5S/c1-5-23-18(4)26(36-37(32,33)21-12-6-16(2)7-13-21)22-15-25(17(3)14-24(22)31-23)34-19-8-10-20(11-9-19)35-27(28,29)30/h6-15H,5H2,1-4H3
InChIKeyBDHIAVVWPOVDEO-UHFFFAOYSA-N
MW531.55 g/mol
LogP7.18
Rot. Bonds7

About [2-ethyl-3,7-dimethyl-6-[4-(trifluoromethoxy)phenoxy]quinolin-4-yl] 4-methylbenzenesulfonate

[2-ethyl-3,7-dimethyl-6-[4-(trifluoromethoxy)phenoxy]quinolin-4-yl] 4-methylbenzenesulfonate (PubChem CID 175118831) has the molecular formula C27H24F3NO5S and a molecular weight of 531.55 g/mol. Its IUPAC name is [2-ethyl-3,7-dimethyl-6-[4-(trifluoromethoxy)phenoxy]quinolin-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-ethyl-3,7-dimethyl-6-[4-(trifluoromethoxy)phenoxy]quinolin-4-yl] 4-methylbenzenesulfonate
PubChem CID175118831
Molecular FormulaC27H24F3NO5S
Molecular Weight531.55 g/mol
Exact Mass531.13
IUPAC Name[2-ethyl-3,7-dimethyl-6-[4-(trifluoromethoxy)phenoxy]quinolin-4-yl] 4-methylbenzenesulfonate
SMILESCCc1nc2cc(C)c(Oc3ccc(OC(F)(F)F)cc3)cc2c(OS(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C27H24F3NO5S/c1-5-23-18(4)26(36-37(32,33)21-12-6-16(2)7-13-21)22-15-25(17(3)14-24(22)31-23)34-19-8-10-20(11-9-19)35-27(28,29)30/h6-15H,5H2,1-4H3
InChIKeyBDHIAVVWPOVDEO-UHFFFAOYSA-N
XLogP7.18
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-3,7-dimethyl-6-[4-(trifluoromethoxy)phenoxy]quinolin-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [2-ethyl-3,7-dimethyl-6-[4-(trifluoromethoxy)phenoxy]quinolin-4-yl] 4-methylbenzenesulfonate (CID 175118831) is [2-ethyl-3,7-dimethyl-6-[4-(trifluoromethoxy)phenoxy]quinolin-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-ethyl-3,7-dimethyl-6-[4-(trifluoromethoxy)phenoxy]quinolin-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-ethyl-3,7-dimethyl-6-[4-(trifluoromethoxy)phenoxy]quinolin-4-yl] 4-methylbenzenesulfonate is CCc1nc2cc(C)c(Oc3ccc(OC(F)(F)F)cc3)cc2c(OS(=O)(=O)c2ccc(C)cc2)c1C.
What is the InChIKey of [2-ethyl-3,7-dimethyl-6-[4-(trifluoromethoxy)phenoxy]quinolin-4-yl] 4-methylbenzenesulfonate?
The InChIKey is BDHIAVVWPOVDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO5S/c1-5-23-18(4)26(36-37(32,33)21-12-6-16(2)7-13-21)22-15-25(17(3)14-24(22)31-23)34-19-8-10-20(11-9-19)35-27(28,29)30/h6-15H,5H2,1-4H3.
What are the key properties of [2-ethyl-3,7-dimethyl-6-[4-(trifluoromethoxy)phenoxy]quinolin-4-yl] 4-methylbenzenesulfonate?
[2-ethyl-3,7-dimethyl-6-[4-(trifluoromethoxy)phenoxy]quinolin-4-yl] 4-methylbenzenesulfonate has a molecular weight of 531.55 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-3,7-dimethyl-6-[4-(trifluoromethoxy)phenoxy]quinolin-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 175118831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).