3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]-1H-quinoxalin-5-yl]propanoic acid

C23H23F3N2O4 — CID 68640143

IUPAC3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]-1H-quinoxalin-5-yl]propanoic acid
SMILESCOc1c(-c2cccc(C(F)(F)F)c2)cc2[nH]c(=O)c(C(C)(C)C)nc2c1CCC(=O)O
InChIInChI=1S/C23H23F3N2O4/c1-22(2,3)20-21(31)27-16-11-15(12-6-5-7-13(10-12)23(24,25)26)19(32-4)14(18(16)28-20)8-9-17(29)30/h5-7,10-11H,8-9H2,1-4H3,(H,27,31)(H,29,30)
InChIKeyYYYYXNCHNLIWNA-UHFFFAOYSA-N
MW448.44 g/mol
LogP4.93
Rot. Bonds5

About 3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]-1H-quinoxalin-5-yl]propanoic acid

3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]-1H-quinoxalin-5-yl]propanoic acid (PubChem CID 68640143) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is 3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]-1H-quinoxalin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]-1H-quinoxalin-5-yl]propanoic acid
PubChem CID68640143
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]-1H-quinoxalin-5-yl]propanoic acid
SMILESCOc1c(-c2cccc(C(F)(F)F)c2)cc2[nH]c(=O)c(C(C)(C)C)nc2c1CCC(=O)O
InChIInChI=1S/C23H23F3N2O4/c1-22(2,3)20-21(31)27-16-11-15(12-6-5-7-13(10-12)23(24,25)26)19(32-4)14(18(16)28-20)8-9-17(29)30/h5-7,10-11H,8-9H2,1-4H3,(H,27,31)(H,29,30)
InChIKeyYYYYXNCHNLIWNA-UHFFFAOYSA-N
XLogP4.93
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid
CID 46203972
2-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 134627169
3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 67170979
3-[3-tert-butyl-2-oxo-6-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid
CID 46202691
N-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 56906336
2-oxo-6-[3-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxylic acid
CID 91900847
5-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;hydrochloride
CID 141001712
5-ethyl-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 63613617
2-[3,6-bis[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid
CID 134623875
methyl 3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634607
2,3-diphenyl-8-[3-(trifluoromethyl)phenyl]-6H-1,6-naphthyridin-5-one
CID 173110698
2-[3-methoxy-2-phenyl-4-(6-phenylhexylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 90748853

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]-1H-quinoxalin-5-yl]propanoic acid?
The IUPAC name of 3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]-1H-quinoxalin-5-yl]propanoic acid (CID 68640143) is 3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]-1H-quinoxalin-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]-1H-quinoxalin-5-yl]propanoic acid?
The canonical SMILES for 3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]-1H-quinoxalin-5-yl]propanoic acid is COc1c(-c2cccc(C(F)(F)F)c2)cc2[nH]c(=O)c(C(C)(C)C)nc2c1CCC(=O)O.
What is the InChIKey of 3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]-1H-quinoxalin-5-yl]propanoic acid?
The InChIKey is YYYYXNCHNLIWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-22(2,3)20-21(31)27-16-11-15(12-6-5-7-13(10-12)23(24,25)26)19(32-4)14(18(16)28-20)8-9-17(29)30/h5-7,10-11H,8-9H2,1-4H3,(H,27,31)(H,29,30).
What are the key properties of 3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]-1H-quinoxalin-5-yl]propanoic acid?
3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]-1H-quinoxalin-5-yl]propanoic acid has a molecular weight of 448.44 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]-1H-quinoxalin-5-yl]propanoic acid is sourced from PubChem (CID 68640143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).