ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-propyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate

C27H24F9NO4 — CID 142945301

IUPACethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-propyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate
SMILESCCC[C@@H]1C=C(C(C(=O)OC)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)OCC
InChIInChI=1S/C27H24F9NO4/c1-4-6-18-13-20(19-12-15(25(28,29)30)7-8-21(19)37(18)24(39)41-5-2)22(23(38)40-3)14-9-16(26(31,32)33)11-17(10-14)27(34,35)36/h7-13,18,22H,4-6H2,1-3H3/t18-,22?/m1/s1
InChIKeyAZCBWSDQVAQPHM-ZZWBGTBQSA-N
MW597.47 g/mol
LogP8.23
Rot. Bonds6

About ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-propyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate

ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-propyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate (PubChem CID 142945301) has the molecular formula C27H24F9NO4 and a molecular weight of 597.47 g/mol. Its IUPAC name is ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-propyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-propyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate
PubChem CID142945301
Molecular FormulaC27H24F9NO4
Molecular Weight597.47 g/mol
Exact Mass597.16
IUPAC Nameethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-propyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate
SMILESCCC[C@@H]1C=C(C(C(=O)OC)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)OCC
InChIInChI=1S/C27H24F9NO4/c1-4-6-18-13-20(19-12-15(25(28,29)30)7-8-21(19)37(18)24(39)41-5-2)22(23(38)40-3)14-9-16(26(31,32)33)11-17(10-14)27(34,35)36/h7-13,18,22H,4-6H2,1-3H3/t18-,22?/m1/s1
InChIKeyAZCBWSDQVAQPHM-ZZWBGTBQSA-N
XLogP8.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.47
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-propyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-propyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate (CID 142945301) is ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-propyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-propyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-propyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate is CCC[C@@H]1C=C(C(C(=O)OC)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)OCC.
What is the InChIKey of ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-propyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate?
The InChIKey is AZCBWSDQVAQPHM-ZZWBGTBQSA-N. The full InChI is InChI=1S/C27H24F9NO4/c1-4-6-18-13-20(19-12-15(25(28,29)30)7-8-21(19)37(18)24(39)41-5-2)22(23(38)40-3)14-9-16(26(31,32)33)11-17(10-14)27(34,35)36/h7-13,18,22H,4-6H2,1-3H3/t18-,22?/m1/s1.
What are the key properties of ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-propyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate?
ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-propyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate has a molecular weight of 597.47 g/mol, XLogP of 8.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-propyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate is sourced from PubChem (CID 142945301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).