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

C23H23F3N2O4 — CID 46203972

IUPAC3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid
SMILESCOc1cc2nc(C(C)(C)C)c(=O)n(CCC(=O)O)c2cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N2O4/c1-22(2,3)20-21(31)28(9-8-19(29)30)17-11-15(18(32-4)12-16(17)27-20)13-6-5-7-14(10-13)23(24,25)26/h5-7,10-12H,8-9H2,1-4H3,(H,29,30)
InChIKeyMQVJCSRMKGTCIP-UHFFFAOYSA-N
MW448.44 g/mol
LogP4.86
Rot. Bonds5

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

3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid (PubChem CID 46203972) 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]quinoxalin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid
PubChem CID46203972
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid
SMILESCOc1cc2nc(C(C)(C)C)c(=O)n(CCC(=O)O)c2cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N2O4/c1-22(2,3)20-21(31)28(9-8-19(29)30)17-11-15(18(32-4)12-16(17)27-20)13-6-5-7-14(10-13)23(24,25)26/h5-7,10-12H,8-9H2,1-4H3,(H,29,30)
InChIKeyMQVJCSRMKGTCIP-UHFFFAOYSA-N
XLogP4.86
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-tert-butyl-2-oxo-6-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid
CID 46202691
3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]-1H-quinoxalin-5-yl]propanoic acid
CID 68640143
2-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 134627169
3-[5,6-dimethoxy-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid
CID 61365700
2-[1-methyl-4-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid
CID 105423982
2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227617
6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67383887
2-[3-tert-butyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]acetic acid
CID 68634104
1-butyl-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzimidazole
CID 134083798
3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 67170979
4-chloro-2-methoxy-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627944
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid
CID 94747971

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid?
The IUPAC name of 3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid (CID 46203972) is 3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid is COc1cc2nc(C(C)(C)C)c(=O)n(CCC(=O)O)c2cc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid?
The InChIKey is MQVJCSRMKGTCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-22(2,3)20-21(31)28(9-8-19(29)30)17-11-15(18(32-4)12-16(17)27-20)13-6-5-7-14(10-13)23(24,25)26/h5-7,10-12H,8-9H2,1-4H3,(H,29,30).
What are the key properties of 3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid?
3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid has a molecular weight of 448.44 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid is sourced from PubChem (CID 46203972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).