2-[(4-Acetyl-3-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methyl]benzoic acid

C21H22N2O3 — CID 145965008

IUPAC2-[(4-acetyl-3-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methyl]benzoic acid
SMILESCC(=O)N1C(CN(C2=CC=CC=C21)CC3=CC=CC=C3C(=O)O)C4CC4
InChIInChI=1S/C21H22N2O3/c1-14(24)23-19-9-5-4-8-18(19)22(13-20(23)15-10-11-15)12-16-6-2-3-7-17(16)21(25)26/h2-9,15,20H,10-13H2,1H3,(H,25,26)
InChIKeyPPKDQAUERJXIAY-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.00
Rot. Bonds4

About 2-[(4-Acetyl-3-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methyl]benzoic acid

2-[(4-Acetyl-3-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methyl]benzoic acid (PubChem CID 145965008) has the molecular formula C21H22N2O3 and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[(4-acetyl-3-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-Acetyl-3-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methyl]benzoic acid
PubChem CID145965008
Molecular FormulaC21H22N2O3
Molecular Weight350.40 g/mol
Exact Mass350.16
IUPAC Name2-[(4-acetyl-3-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methyl]benzoic acid
SMILESCC(=O)N1C(CN(C2=CC=CC=C21)CC3=CC=CC=C3C(=O)O)C4CC4
InChIInChI=1S/C21H22N2O3/c1-14(24)23-19-9-5-4-8-18(19)22(13-20(23)15-10-11-15)12-16-6-2-3-7-17(16)21(25)26/h2-9,15,20H,10-13H2,1H3,(H,25,26)
InChIKeyPPKDQAUERJXIAY-UHFFFAOYSA-N
XLogP3.00
TPSA60.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity547

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-Acetyl-3-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methyl]benzoic acid with MolForge

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Related Compounds

Cay10583
CID 51529932
2'-{[Methyl(phenyl)amino]carbonyl}-2-biphenylcarboxylic acid
CID 877229
2-(4-Phenylpiperazine-1-carbonyl)benzoic acid
CID 710257
2-[(6-Ethyl-1,2,3,4-tetrahydroquinolyl)carbonyl]benzoic acid
CID 663165
2-[2-[(4-Acetyl-3-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methyl]phenyl]acetic acid
CID 145965751
Ethyl 2-[(4-acetyl-3-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methyl]benzoate
CID 145967243
2-[(4-Acetyl-3-ethyl-2,3-dihydroquinoxalin-1-yl)methyl]benzoic acid
CID 145976380
1-[2-Cyclopropyl-4-[[2-(hydroxymethyl)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 145977320
2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid
CID 162647867
2-[4-[(N-butanoylanilino)methyl]phenyl]benzoic acid
CID 162653821
2-[4-[(N-(2-cyclopropylacetyl)anilino)methyl]phenyl]benzoic acid
CID 162655235
2-[4-[[N-(3-methylbutanoyl)anilino]methyl]phenyl]benzoic acid
CID 162657757

Frequently Asked Questions

What is the IUPAC name of 2-[(4-Acetyl-3-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-[(4-Acetyl-3-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methyl]benzoic acid (CID 145965008) is 2-[(4-acetyl-3-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(4-Acetyl-3-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(4-Acetyl-3-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methyl]benzoic acid is CC(=O)N1C(CN(C2=CC=CC=C21)CC3=CC=CC=C3C(=O)O)C4CC4.
What is the InChIKey of 2-[(4-Acetyl-3-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methyl]benzoic acid?
The InChIKey is PPKDQAUERJXIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14(24)23-19-9-5-4-8-18(19)22(13-20(23)15-10-11-15)12-16-6-2-3-7-17(16)21(25)26/h2-9,15,20H,10-13H2,1H3,(H,25,26).
What are the key properties of 2-[(4-Acetyl-3-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methyl]benzoic acid?
2-[(4-Acetyl-3-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methyl]benzoic acid has a molecular weight of 350.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-Acetyl-3-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 145965008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).