1-(4-bromophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxopyrrolidine-3-carboxamide

C20H17BrCl2N2O3 — CID 71544340

IUPAC1-(4-bromophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxopyrrolidine-3-carboxamide
SMILESO=C(NCCCc1ccc(Cl)c(Cl)c1)C1CN(c2ccc(Br)cc2)C(=O)C1=O
InChIInChI=1S/C20H17BrCl2N2O3/c21-13-4-6-14(7-5-13)25-11-15(18(26)20(25)28)19(27)24-9-1-2-12-3-8-16(22)17(23)10-12/h3-8,10,15H,1-2,9,11H2,(H,24,27)
InChIKeyKWXKCEXRKVEJLX-UHFFFAOYSA-N
MW484.18 g/mol
LogP4.04
Rot. Bonds6

About 1-(4-bromophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxopyrrolidine-3-carboxamide

1-(4-bromophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxopyrrolidine-3-carboxamide (PubChem CID 71544340) has the molecular formula C20H17BrCl2N2O3 and a molecular weight of 484.18 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxopyrrolidine-3-carboxamide
PubChem CID71544340
Molecular FormulaC20H17BrCl2N2O3
Molecular Weight484.18 g/mol
Exact Mass481.98
IUPAC Name1-(4-bromophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxopyrrolidine-3-carboxamide
SMILESO=C(NCCCc1ccc(Cl)c(Cl)c1)C1CN(c2ccc(Br)cc2)C(=O)C1=O
InChIInChI=1S/C20H17BrCl2N2O3/c21-13-4-6-14(7-5-13)25-11-15(18(26)20(25)28)19(27)24-9-1-2-12-3-8-16(22)17(23)10-12/h3-8,10,15H,1-2,9,11H2,(H,24,27)
InChIKeyKWXKCEXRKVEJLX-UHFFFAOYSA-N
XLogP4.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.18
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-pyridin-4-ylpyrrolidine-3-carboxamide
CID 123925106
3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid
CID 123627439
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-methylbutyl)-4,5-dioxopyrrolidine-3-carboxamide
CID 123893060
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]-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxamide
CID 90306327
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-3-carboxamide
CID 89489395
N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylimino)pyrrolidine-3-carboxamide
CID 123571216
N-[3-(3,4-dichlorophenyl)propyl]-1-[3-(diethylamino)propyl]-4-hydroxy-5-oxopyrrolidine-3-carboxamide
CID 123947030
1-(cyclopropylmethyl)-N-[4-(3,4-dichlorophenyl)butan-2-yl]-4,5-dioxopyrrolidine-3-carboxamide
CID 123183712
1-cyclopropyl-N-[4-(3,4-dichlorophenyl)butan-2-yl]-4,5-dioxopyrrolidine-3-carboxamide
CID 71544458

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxopyrrolidine-3-carboxamide (CID 71544340) is 1-(4-bromophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxopyrrolidine-3-carboxamide is O=C(NCCCc1ccc(Cl)c(Cl)c1)C1CN(c2ccc(Br)cc2)C(=O)C1=O.
What is the InChIKey of 1-(4-bromophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxopyrrolidine-3-carboxamide?
The InChIKey is KWXKCEXRKVEJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrCl2N2O3/c21-13-4-6-14(7-5-13)25-11-15(18(26)20(25)28)19(27)24-9-1-2-12-3-8-16(22)17(23)10-12/h3-8,10,15H,1-2,9,11H2,(H,24,27).
What are the key properties of 1-(4-bromophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxopyrrolidine-3-carboxamide?
1-(4-bromophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxopyrrolidine-3-carboxamide has a molecular weight of 484.18 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxopyrrolidine-3-carboxamide is sourced from PubChem (CID 71544340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).