2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxy]but-1-en-2-yl]-1,3-oxazole-4-carboxylic acid

C23H23F3N2O5 — CID 70330513

IUPAC2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxy]but-1-en-2-yl]-1,3-oxazole-4-carboxylic acid
SMILESC=C(c1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(=O)O)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C23H23F3N2O5/c1-11(12(2)33-22(3,4)5)19-18(21(29)30)28-20(32-19)14-7-9-15(31-6)17-13(14)8-10-16(27-17)23(24,25)26/h7-10,12H,1H2,2-6H3,(H,29,30)/t12-/m1/s1
InChIKeyMJQSYKMQAOUTAP-GFCCVEGCSA-N
MW464.44 g/mol
LogP5.83
Rot. Bonds6

About 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxy]but-1-en-2-yl]-1,3-oxazole-4-carboxylic acid

2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxy]but-1-en-2-yl]-1,3-oxazole-4-carboxylic acid (PubChem CID 70330513) has the molecular formula C23H23F3N2O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxy]but-1-en-2-yl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxy]but-1-en-2-yl]-1,3-oxazole-4-carboxylic acid
PubChem CID70330513
Molecular FormulaC23H23F3N2O5
Molecular Weight464.44 g/mol
Exact Mass464.16
IUPAC Name2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxy]but-1-en-2-yl]-1,3-oxazole-4-carboxylic acid
SMILESC=C(c1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(=O)O)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C23H23F3N2O5/c1-11(12(2)33-22(3,4)5)19-18(21(29)30)28-20(32-19)14-7-9-15(31-6)17-13(14)8-10-16(27-17)23(24,25)26/h7-10,12H,1H2,2-6H3,(H,29,30)/t12-/m1/s1
InChIKeyMJQSYKMQAOUTAP-GFCCVEGCSA-N
XLogP5.83
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxy]but-1-en-2-yl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxy]but-1-en-2-yl]-1,3-oxazole-4-carboxylic acid (CID 70330513) is 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxy]but-1-en-2-yl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxy]but-1-en-2-yl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxy]but-1-en-2-yl]-1,3-oxazole-4-carboxylic acid is C=C(c1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(=O)O)[C@@H](C)OC(C)(C)C.
What is the InChIKey of 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxy]but-1-en-2-yl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is MJQSYKMQAOUTAP-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H23F3N2O5/c1-11(12(2)33-22(3,4)5)19-18(21(29)30)28-20(32-19)14-7-9-15(31-6)17-13(14)8-10-16(27-17)23(24,25)26/h7-10,12H,1H2,2-6H3,(H,29,30)/t12-/m1/s1.
What are the key properties of 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxy]but-1-en-2-yl]-1,3-oxazole-4-carboxylic acid?
2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxy]but-1-en-2-yl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 464.44 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxy]but-1-en-2-yl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 70330513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).