2-[3-[(4-chlorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid

C17H13ClN2O3 — CID 72724187

IUPAC2-[3-[(4-chlorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(Cc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C17H13ClN2O3/c18-12-7-5-11(6-8-12)9-14-17(23)20(10-16(21)22)15-4-2-1-3-13(15)19-14/h1-8H,9-10H2,(H,21,22)
InChIKeyXXRDXLUAGPIIRK-UHFFFAOYSA-N
MW328.76 g/mol
LogP2.73
Rot. Bonds4

About 2-[3-[(4-chlorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid

2-[3-[(4-chlorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid (PubChem CID 72724187) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid
PubChem CID72724187
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(Cc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C17H13ClN2O3/c18-12-7-5-11(6-8-12)9-14-17(23)20(10-16(21)22)15-4-2-1-3-13(15)19-14/h1-8H,9-10H2,(H,21,22)
InChIKeyXXRDXLUAGPIIRK-UHFFFAOYSA-N
XLogP2.73
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chlorophenyl)methyl]-1-ethylquinoxalin-2-one;3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one
CID 161245359
ethyl 3-[4-[(4-chlorophenyl)methyl]-3-oxoquinoxalin-2-yl]propanoate
CID 4640836
N-[(4-chlorophenyl)methyl]-2-(3-methyl-2-oxoquinoxalin-1-yl)acetamide
CID 46295466
N-benzyl-2-[2-[(4-chlorophenyl)methyl]benzimidazol-1-yl]acetamide
CID 17032565
2-(2-methylbenzimidazol-1-yl)acetic acid
CID 75530217
2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxoquinoxalin-1-yl]acetic acid
CID 136961595
2-[2-[(4-chlorophenyl)methyl]benzimidazol-1-yl]-N-propan-2-ylacetamide
CID 17032527
2-(2-phenylbenzimidazol-1-yl)acetic acid
CID 619876
1-benzyl-3-ethylquinoxalin-2-one
CID 91739681
3-[(2-methoxyphenyl)methyl]-1-phenacylquinoxalin-2-one
CID 23961183
2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide
CID 44657775
3-[4-[2-(4-chloroanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-cyclopropylpropanamide
CID 46391421

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid (CID 72724187) is 2-[3-[(4-chlorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid is O=C(O)Cn1c(=O)c(Cc2ccc(Cl)cc2)nc2ccccc21.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid?
The InChIKey is XXRDXLUAGPIIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c18-12-7-5-11(6-8-12)9-14-17(23)20(10-16(21)22)15-4-2-1-3-13(15)19-14/h1-8H,9-10H2,(H,21,22).
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid?
2-[3-[(4-chlorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid has a molecular weight of 328.76 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid is sourced from PubChem (CID 72724187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).