7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid

C19H13ClF3NO4 — CID 19692235

IUPAC7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid
SMILESO=C(O)c1nc2cc(Cl)c(OCC(F)(F)F)cc2cc1OCc1ccccc1
InChIInChI=1S/C19H13ClF3NO4/c20-13-8-14-12(6-15(13)28-10-19(21,22)23)7-16(17(24-14)18(25)26)27-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,25,26)
InChIKeySGCYQGKGVPWKNW-UHFFFAOYSA-N
MW411.76 g/mol
LogP5.11
Rot. Bonds6

About 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid

7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid (PubChem CID 19692235) has the molecular formula C19H13ClF3NO4 and a molecular weight of 411.76 g/mol. Its IUPAC name is 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid.

Molecular Properties

Compound Name7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid
PubChem CID19692235
Molecular FormulaC19H13ClF3NO4
Molecular Weight411.76 g/mol
Exact Mass411.05
IUPAC Name7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid
SMILESO=C(O)c1nc2cc(Cl)c(OCC(F)(F)F)cc2cc1OCc1ccccc1
InChIInChI=1S/C19H13ClF3NO4/c20-13-8-14-12(6-15(13)28-10-19(21,22)23)7-16(17(24-14)18(25)26)27-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,25,26)
InChIKeySGCYQGKGVPWKNW-UHFFFAOYSA-N
XLogP5.11
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.76
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid?
The IUPAC name of 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid (CID 19692235) is 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid.
What is the SMILES notation for 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid?
The canonical SMILES for 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid is O=C(O)c1nc2cc(Cl)c(OCC(F)(F)F)cc2cc1OCc1ccccc1.
What is the InChIKey of 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid?
The InChIKey is SGCYQGKGVPWKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3NO4/c20-13-8-14-12(6-15(13)28-10-19(21,22)23)7-16(17(24-14)18(25)26)27-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,25,26).
What are the key properties of 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid?
7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid has a molecular weight of 411.76 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid is sourced from PubChem (CID 19692235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).