3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid

C17H18Cl2N2O5 — CID 123627439

IUPAC3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C(=O)C1=O
InChIInChI=1S/C17H18Cl2N2O5/c18-12-4-3-10(8-13(12)19)2-1-6-20-16(25)11-9-21(7-5-14(22)23)17(26)15(11)24/h3-4,8,11H,1-2,5-7,9H2,(H,20,25)(H,22,23)
InChIKeyBZNDHOSRIOYAGS-UHFFFAOYSA-N
MW401.25 g/mol
LogP1.54
Rot. Bonds8

About 3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid

3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid (PubChem CID 123627439) has the molecular formula C17H18Cl2N2O5 and a molecular weight of 401.25 g/mol. Its IUPAC name is 3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid
PubChem CID123627439
Molecular FormulaC17H18Cl2N2O5
Molecular Weight401.25 g/mol
Exact Mass400.06
IUPAC Name3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C(=O)C1=O
InChIInChI=1S/C17H18Cl2N2O5/c18-12-4-3-10(8-13(12)19)2-1-6-20-16(25)11-9-21(7-5-14(22)23)17(26)15(11)24/h3-4,8,11H,1-2,5-7,9H2,(H,20,25)(H,22,23)
InChIKeyBZNDHOSRIOYAGS-UHFFFAOYSA-N
XLogP1.54
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 71544118
N-[3-(3,4-dichlorophenyl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-4,5-dioxopyrrolidine-3-carboxamide
CID 123320002
N-[3-(3,4-dichlorophenyl)propyl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide
CID 123837768
N-[3-(3,4-dichlorophenyl)propyl]-1-(2-methylbutyl)-4,5-dioxopyrrolidine-3-carboxamide
CID 123893060
1-(4-bromophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxopyrrolidine-3-carboxamide
CID 71544340
N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-pyridin-4-ylpyrrolidine-3-carboxamide
CID 123925106
2-[3-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoylamino]acetic acid
CID 91310424
1-(cyclopropylmethyl)-N-[4-(3,4-dichlorophenyl)butan-2-yl]-4,5-dioxopyrrolidine-3-carboxamide
CID 123183712
N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide
CID 123426434
N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylimino)pyrrolidine-3-carboxamide
CID 123571216
N-[5-(3,4-dichlorophenyl)pent-1-en-3-yl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 123970039
N-[3-(3,4-dichlorophenyl)propyl]-1-[3-(diethylamino)propyl]-4-hydroxy-5-oxopyrrolidine-3-carboxamide
CID 123947030

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid (CID 123627439) is 3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid is O=C(O)CCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C(=O)C1=O.
What is the InChIKey of 3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid?
The InChIKey is BZNDHOSRIOYAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O5/c18-12-4-3-10(8-13(12)19)2-1-6-20-16(25)11-9-21(7-5-14(22)23)17(26)15(11)24/h3-4,8,11H,1-2,5-7,9H2,(H,20,25)(H,22,23).
What are the key properties of 3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid?
3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid has a molecular weight of 401.25 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 123627439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).