4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid

C19H17ClN2O4 — CID 53214174

IUPAC4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCN(Cc3cccc(Cl)c3)C(=O)C2=O)cc1
InChIInChI=1S/C19H17ClN2O4/c20-16-3-1-2-14(10-16)12-22-9-8-21(17(23)18(22)24)11-13-4-6-15(7-5-13)19(25)26/h1-7,10H,8-9,11-12H2,(H,25,26)
InChIKeyNBRKWHQJHQDWDW-UHFFFAOYSA-N
MW372.81 g/mol
LogP2.41
Rot. Bonds5

About 4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid

4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid (PubChem CID 53214174) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is 4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid
PubChem CID53214174
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCN(Cc3cccc(Cl)c3)C(=O)C2=O)cc1
InChIInChI=1S/C19H17ClN2O4/c20-16-3-1-2-14(10-16)12-22-9-8-21(17(23)18(22)24)11-13-4-6-15(7-5-13)19(25)26/h1-7,10H,8-9,11-12H2,(H,25,26)
InChIKeyNBRKWHQJHQDWDW-UHFFFAOYSA-N
XLogP2.41
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259846
N-(3-chlorophenyl)-4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]benzamide
CID 53135565
2-[4-[(3-chlorophenyl)methyl]-3-oxopiperazin-1-yl]acetic acid
CID 119163573
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
CID 751483
5-chloro-1-[(3-chlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 2764356
4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135260015
4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one
CID 42366762
1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid
CID 2873915
4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid
CID 122033759
2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 53041860
4-[(3-chloro-6H-benzo[b][1,4]benzothiazepin-5-yl)methyl]benzoic acid
CID 19777978

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid (CID 53214174) is 4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCN(Cc3cccc(Cl)c3)C(=O)C2=O)cc1.
What is the InChIKey of 4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid?
The InChIKey is NBRKWHQJHQDWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c20-16-3-1-2-14(10-16)12-22-9-8-21(17(23)18(22)24)11-13-4-6-15(7-5-13)19(25)26/h1-7,10H,8-9,11-12H2,(H,25,26).
What are the key properties of 4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid?
4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid has a molecular weight of 372.81 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 53214174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).