[2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfonate

C17H12Cl2F3NO4S — CID 134442559

IUPAC[2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCCc2nc(OCc3c(Cl)cccc3Cl)ccc21)C(F)(F)F
InChIInChI=1S/C17H12Cl2F3NO4S/c18-12-3-1-4-13(19)11(12)9-26-16-8-7-10-14(23-16)5-2-6-15(10)27-28(24,25)17(20,21)22/h1,3-4,6-8H,2,5,9H2
InChIKeyRCPWGCVLTHJEMQ-UHFFFAOYSA-N
MW454.25 g/mol
LogP5.12
Rot. Bonds5

About [2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfonate

[2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfonate (PubChem CID 134442559) has the molecular formula C17H12Cl2F3NO4S and a molecular weight of 454.25 g/mol. Its IUPAC name is [2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfonate
PubChem CID134442559
Molecular FormulaC17H12Cl2F3NO4S
Molecular Weight454.25 g/mol
Exact Mass452.98
IUPAC Name[2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCCc2nc(OCc3c(Cl)cccc3Cl)ccc21)C(F)(F)F
InChIInChI=1S/C17H12Cl2F3NO4S/c18-12-3-1-4-13(19)11(12)9-26-16-8-7-10-14(23-16)5-2-6-15(10)27-28(24,25)17(20,21)22/h1,3-4,6-8H,2,5,9H2
InChIKeyRCPWGCVLTHJEMQ-UHFFFAOYSA-N
XLogP5.12
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.25
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfonate?
The IUPAC name of [2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfonate (CID 134442559) is [2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfonate is O=S(=O)(OC1=CCCc2nc(OCc3c(Cl)cccc3Cl)ccc21)C(F)(F)F.
What is the InChIKey of [2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfonate?
The InChIKey is RCPWGCVLTHJEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3NO4S/c18-12-3-1-4-13(19)11(12)9-26-16-8-7-10-14(23-16)5-2-6-15(10)27-28(24,25)17(20,21)22/h1,3-4,6-8H,2,5,9H2.
What are the key properties of [2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfonate?
[2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfonate has a molecular weight of 454.25 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,6-dichlorophenyl)methoxy]-7,8-dihydroquinolin-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134442559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).