2-[3-tert-butyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]acetic acid

C26H24N2O4 — CID 68634104

IUPAC2-[3-tert-butyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]acetic acid
SMILESCC(C)(C)c1nc2ccc(-c3ccc(Oc4ccccc4)cc3)cc2n(CC(=O)O)c1=O
InChIInChI=1S/C26H24N2O4/c1-26(2,3)24-25(31)28(16-23(29)30)22-15-18(11-14-21(22)27-24)17-9-12-20(13-10-17)32-19-7-5-4-6-8-19/h4-15H,16H2,1-3H3,(H,29,30)
InChIKeyPMAGMXNPFWOTPX-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.24
Rot. Bonds5

About 2-[3-tert-butyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]acetic acid

2-[3-tert-butyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]acetic acid (PubChem CID 68634104) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[3-tert-butyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-tert-butyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]acetic acid
PubChem CID68634104
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name2-[3-tert-butyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]acetic acid
SMILESCC(C)(C)c1nc2ccc(-c3ccc(Oc4ccccc4)cc3)cc2n(CC(=O)O)c1=O
InChIInChI=1S/C26H24N2O4/c1-26(2,3)24-25(31)28(16-23(29)30)22-15-18(11-14-21(22)27-24)17-9-12-20(13-10-17)32-19-7-5-4-6-8-19/h4-15H,16H2,1-3H3,(H,29,30)
InChIKeyPMAGMXNPFWOTPX-UHFFFAOYSA-N
XLogP5.24
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 2-[[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 118731276
2-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]acetic acid
CID 118731562
1-Methyl-3-[(4-phenylphenoxy)methyl]quinoxalin-2-one
CID 10783474
3-Tert-butyl-1-methyl-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one
CID 45375816
3-Tert-butyl-1-(2-methoxyethyl)-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one
CID 46202027
3-Tert-butyl-1-(2-methoxyethyl)-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one
CID 46202030
Ethyl 2-[4-methyl-3-oxo-6-[4-(trifluoromethoxy)phenyl]quinoxalin-2-yl]propanoate
CID 46202363
1-(2-Methoxyethyl)-3-propan-2-yl-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one
CID 46202364
2-[3-Methyl-2-oxo-7-[4-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid
CID 46202365
3-[3-Tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]propanoic acid
CID 46202367
3-Tert-butyl-1-(2-hydroxyethyl)-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one
CID 46202689
2-[3-Tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid
CID 46202690

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]acetic acid?
The IUPAC name of 2-[3-tert-butyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]acetic acid (CID 68634104) is 2-[3-tert-butyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-tert-butyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]acetic acid?
The canonical SMILES for 2-[3-tert-butyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]acetic acid is CC(C)(C)c1nc2ccc(-c3ccc(Oc4ccccc4)cc3)cc2n(CC(=O)O)c1=O.
What is the InChIKey of 2-[3-tert-butyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]acetic acid?
The InChIKey is PMAGMXNPFWOTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-26(2,3)24-25(31)28(16-23(29)30)22-15-18(11-14-21(22)27-24)17-9-12-20(13-10-17)32-19-7-5-4-6-8-19/h4-15H,16H2,1-3H3,(H,29,30).
What are the key properties of 2-[3-tert-butyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]acetic acid?
2-[3-tert-butyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]acetic acid has a molecular weight of 428.49 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]acetic acid is sourced from PubChem (CID 68634104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).