ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate

C20H14Cl2F3NO5S — CID 86682952

IUPACethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)nc2ccc(Cl)cc2c1Cc1ccccc1Cl
InChIInChI=1S/C20H14Cl2F3NO5S/c1-2-30-19(27)17-14(9-11-5-3-4-6-15(11)22)13-10-12(21)7-8-16(13)26-18(17)31-32(28,29)20(23,24)25/h3-8,10H,2,9H2,1H3
InChIKeyHFWDRWRSEFWWPD-UHFFFAOYSA-N
MW508.30 g/mol
LogP5.54
Rot. Bonds6

About ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate

ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate (PubChem CID 86682952) has the molecular formula C20H14Cl2F3NO5S and a molecular weight of 508.30 g/mol. Its IUPAC name is ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate
PubChem CID86682952
Molecular FormulaC20H14Cl2F3NO5S
Molecular Weight508.30 g/mol
Exact Mass506.99
IUPAC Nameethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)nc2ccc(Cl)cc2c1Cc1ccccc1Cl
InChIInChI=1S/C20H14Cl2F3NO5S/c1-2-30-19(27)17-14(9-11-5-3-4-6-15(11)22)13-10-12(21)7-8-16(13)26-18(17)31-32(28,29)20(23,24)25/h3-8,10H,2,9H2,1H3
InChIKeyHFWDRWRSEFWWPD-UHFFFAOYSA-N
XLogP5.54
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.30
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate (CID 86682952) is ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate is CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)nc2ccc(Cl)cc2c1Cc1ccccc1Cl.
What is the InChIKey of ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate?
The InChIKey is HFWDRWRSEFWWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3NO5S/c1-2-30-19(27)17-14(9-11-5-3-4-6-15(11)22)13-10-12(21)7-8-16(13)26-18(17)31-32(28,29)20(23,24)25/h3-8,10H,2,9H2,1H3.
What are the key properties of ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate?
ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate has a molecular weight of 508.30 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[(2-chlorophenyl)methyl]-2-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate is sourced from PubChem (CID 86682952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).