2-[3-(2,4-dihydroxyphenyl)-7-[(4-fluorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid

C23H17FN2O5 — CID 136961592

IUPAC2-[3-(2,4-dihydroxyphenyl)-7-[(4-fluorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(-c2ccc(O)cc2O)nc2ccc(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C23H17FN2O5/c24-15-4-1-13(2-5-15)9-14-3-8-18-19(10-14)26(12-21(29)30)23(31)22(25-18)17-7-6-16(27)11-20(17)28/h1-8,10-11,27-28H,9,12H2,(H,29,30)
InChIKeyMHXMDXUSZUPHGS-UHFFFAOYSA-N
MW420.40 g/mol
LogP3.29
Rot. Bonds5

About 2-[3-(2,4-dihydroxyphenyl)-7-[(4-fluorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid

2-[3-(2,4-dihydroxyphenyl)-7-[(4-fluorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid (PubChem CID 136961592) has the molecular formula C23H17FN2O5 and a molecular weight of 420.40 g/mol. Its IUPAC name is 2-[3-(2,4-dihydroxyphenyl)-7-[(4-fluorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2,4-dihydroxyphenyl)-7-[(4-fluorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid
PubChem CID136961592
Molecular FormulaC23H17FN2O5
Molecular Weight420.40 g/mol
Exact Mass420.11
IUPAC Name2-[3-(2,4-dihydroxyphenyl)-7-[(4-fluorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(-c2ccc(O)cc2O)nc2ccc(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C23H17FN2O5/c24-15-4-1-13(2-5-15)9-14-3-8-18-19(10-14)26(12-21(29)30)23(31)22(25-18)17-7-6-16(27)11-20(17)28/h1-8,10-11,27-28H,9,12H2,(H,29,30)
InChIKeyMHXMDXUSZUPHGS-UHFFFAOYSA-N
XLogP3.29
TPSA112.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dihydroxyphenyl)-7-[(4-fluorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid?
The IUPAC name of 2-[3-(2,4-dihydroxyphenyl)-7-[(4-fluorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid (CID 136961592) is 2-[3-(2,4-dihydroxyphenyl)-7-[(4-fluorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(2,4-dihydroxyphenyl)-7-[(4-fluorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(2,4-dihydroxyphenyl)-7-[(4-fluorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid is O=C(O)Cn1c(=O)c(-c2ccc(O)cc2O)nc2ccc(Cc3ccc(F)cc3)cc21.
What is the InChIKey of 2-[3-(2,4-dihydroxyphenyl)-7-[(4-fluorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid?
The InChIKey is MHXMDXUSZUPHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O5/c24-15-4-1-13(2-5-15)9-14-3-8-18-19(10-14)26(12-21(29)30)23(31)22(25-18)17-7-6-16(27)11-20(17)28/h1-8,10-11,27-28H,9,12H2,(H,29,30).
What are the key properties of 2-[3-(2,4-dihydroxyphenyl)-7-[(4-fluorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid?
2-[3-(2,4-dihydroxyphenyl)-7-[(4-fluorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid has a molecular weight of 420.40 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dihydroxyphenyl)-7-[(4-fluorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid is sourced from PubChem (CID 136961592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).