ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate

C23H20Cl2F3NO5S — CID 59803949

IUPACethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate
SMILESCCCC(C(=O)OCC)c1c(OS(=O)(=O)C(F)(F)F)nc2ccc(Cl)cc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H20Cl2F3NO5S/c1-3-5-16(22(30)33-4-2)20-19(13-6-8-14(24)9-7-13)17-12-15(25)10-11-18(17)29-21(20)34-35(31,32)23(26,27)28/h6-12,16H,3-5H2,1-2H3
InChIKeyMIPGNYZNZRYJRP-UHFFFAOYSA-N
MW550.38 g/mol
LogP6.88
Rot. Bonds8

About ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate

ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate (PubChem CID 59803949) has the molecular formula C23H20Cl2F3NO5S and a molecular weight of 550.38 g/mol. Its IUPAC name is ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate
PubChem CID59803949
Molecular FormulaC23H20Cl2F3NO5S
Molecular Weight550.38 g/mol
Exact Mass549.04
IUPAC Nameethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate
SMILESCCCC(C(=O)OCC)c1c(OS(=O)(=O)C(F)(F)F)nc2ccc(Cl)cc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H20Cl2F3NO5S/c1-3-5-16(22(30)33-4-2)20-19(13-6-8-14(24)9-7-13)17-12-15(25)10-11-18(17)29-21(20)34-35(31,32)23(26,27)28/h6-12,16H,3-5H2,1-2H3
InChIKeyMIPGNYZNZRYJRP-UHFFFAOYSA-N
XLogP6.88
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.38
LogP ≤ 56.88
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 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate?
The IUPAC name of ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate (CID 59803949) is ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate.
What is the SMILES notation for ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate?
The canonical SMILES for ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate is CCCC(C(=O)OCC)c1c(OS(=O)(=O)C(F)(F)F)nc2ccc(Cl)cc2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate?
The InChIKey is MIPGNYZNZRYJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3NO5S/c1-3-5-16(22(30)33-4-2)20-19(13-6-8-14(24)9-7-13)17-12-15(25)10-11-18(17)29-21(20)34-35(31,32)23(26,27)28/h6-12,16H,3-5H2,1-2H3.
What are the key properties of ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate?
ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate has a molecular weight of 550.38 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate is sourced from PubChem (CID 59803949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).