3-[2-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]methyl]pyrrolidin-1-yl]benzoic acid

C21H20ClN3O4 — CID 139034303

IUPAC3-[2-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]methyl]pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2CCCC2CC2NC(=O)N(c3cccc(Cl)c3)C2=O)c1
InChIInChI=1S/C21H20ClN3O4/c22-14-5-2-7-17(11-14)25-19(26)18(23-21(25)29)12-16-8-3-9-24(16)15-6-1-4-13(10-15)20(27)28/h1-2,4-7,10-11,16,18H,3,8-9,12H2,(H,23,29)(H,27,28)
InChIKeyCQYIKWAQHVCFMB-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.52
Rot. Bonds5

About 3-[2-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]methyl]pyrrolidin-1-yl]benzoic acid

3-[2-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]methyl]pyrrolidin-1-yl]benzoic acid (PubChem CID 139034303) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 3-[2-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]methyl]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]methyl]pyrrolidin-1-yl]benzoic acid
PubChem CID139034303
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name3-[2-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]methyl]pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2CCCC2CC2NC(=O)N(c3cccc(Cl)c3)C2=O)c1
InChIInChI=1S/C21H20ClN3O4/c22-14-5-2-7-17(11-14)25-19(26)18(23-21(25)29)12-16-8-3-9-24(16)15-6-1-4-13(10-15)20(27)28/h1-2,4-7,10-11,16,18H,3,8-9,12H2,(H,23,29)(H,27,28)
InChIKeyCQYIKWAQHVCFMB-UHFFFAOYSA-N
XLogP3.52
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid
CID 3047053
3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 102822897
1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 117028425
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 54918750
3-(3-chlorophenyl)-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione
CID 43557973
3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 11888717
3-[10-(3-carboxyphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoic acid
CID 2837503
3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid
CID 96706561
3-[(2S)-2-(2-methylpropyl)piperazin-1-yl]benzoic acid
CID 45072796
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7026148

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]methyl]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[2-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]methyl]pyrrolidin-1-yl]benzoic acid (CID 139034303) is 3-[2-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]methyl]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]methyl]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]methyl]pyrrolidin-1-yl]benzoic acid is O=C(O)c1cccc(N2CCCC2CC2NC(=O)N(c3cccc(Cl)c3)C2=O)c1.
What is the InChIKey of 3-[2-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]methyl]pyrrolidin-1-yl]benzoic acid?
The InChIKey is CQYIKWAQHVCFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c22-14-5-2-7-17(11-14)25-19(26)18(23-21(25)29)12-16-8-3-9-24(16)15-6-1-4-13(10-15)20(27)28/h1-2,4-7,10-11,16,18H,3,8-9,12H2,(H,23,29)(H,27,28).
What are the key properties of 3-[2-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]methyl]pyrrolidin-1-yl]benzoic acid?
3-[2-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]methyl]pyrrolidin-1-yl]benzoic acid has a molecular weight of 413.86 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]methyl]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 139034303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).