N-[5-(3,4-dichlorophenyl)pent-1-en-3-yl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide

C17H18Cl2N2O3 — CID 123970039

IUPACN-[5-(3,4-dichlorophenyl)pent-1-en-3-yl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
SMILESC=CC(CCc1ccc(Cl)c(Cl)c1)NC(=O)C1CN(C)C(=O)C1=O
InChIInChI=1S/C17H18Cl2N2O3/c1-3-11(6-4-10-5-7-13(18)14(19)8-10)20-16(23)12-9-21(2)17(24)15(12)22/h3,5,7-8,11-12H,1,4,6,9H2,2H3,(H,20,23)
InChIKeyOETRECRVJYGSNS-UHFFFAOYSA-N
MW369.25 g/mol
LogP2.25
Rot. Bonds6

About N-[5-(3,4-dichlorophenyl)pent-1-en-3-yl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide

N-[5-(3,4-dichlorophenyl)pent-1-en-3-yl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide (PubChem CID 123970039) has the molecular formula C17H18Cl2N2O3 and a molecular weight of 369.25 g/mol. Its IUPAC name is N-[5-(3,4-dichlorophenyl)pent-1-en-3-yl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(3,4-dichlorophenyl)pent-1-en-3-yl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
PubChem CID123970039
Molecular FormulaC17H18Cl2N2O3
Molecular Weight369.25 g/mol
Exact Mass368.07
IUPAC NameN-[5-(3,4-dichlorophenyl)pent-1-en-3-yl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
SMILESC=CC(CCc1ccc(Cl)c(Cl)c1)NC(=O)C1CN(C)C(=O)C1=O
InChIInChI=1S/C17H18Cl2N2O3/c1-3-11(6-4-10-5-7-13(18)14(19)8-10)20-16(23)12-9-21(2)17(24)15(12)22/h3,5,7-8,11-12H,1,4,6,9H2,2H3,(H,20,23)
InChIKeyOETRECRVJYGSNS-UHFFFAOYSA-N
XLogP2.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-N-[4-(3,4-dichlorophenyl)butan-2-yl]-4,5-dioxopyrrolidine-3-carboxamide
CID 71544458
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
3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid
CID 123627439
N-[4-(3,4-dichlorophenyl)cyclohexyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 123652016
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]-4,5-dioxo-1-pyridin-4-ylpyrrolidine-3-carboxamide
CID 123925106
N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 71544118
1-(4-bromophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxopyrrolidine-3-carboxamide
CID 71544340
N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-(3-hydroxybut-3-enyl)-5-oxo-2H-pyrrole-3-carboxamide
CID 90306356

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dichlorophenyl)pent-1-en-3-yl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
The IUPAC name of N-[5-(3,4-dichlorophenyl)pent-1-en-3-yl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide (CID 123970039) is N-[5-(3,4-dichlorophenyl)pent-1-en-3-yl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[5-(3,4-dichlorophenyl)pent-1-en-3-yl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[5-(3,4-dichlorophenyl)pent-1-en-3-yl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide is C=CC(CCc1ccc(Cl)c(Cl)c1)NC(=O)C1CN(C)C(=O)C1=O.
What is the InChIKey of N-[5-(3,4-dichlorophenyl)pent-1-en-3-yl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
The InChIKey is OETRECRVJYGSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O3/c1-3-11(6-4-10-5-7-13(18)14(19)8-10)20-16(23)12-9-21(2)17(24)15(12)22/h3,5,7-8,11-12H,1,4,6,9H2,2H3,(H,20,23).
What are the key properties of N-[5-(3,4-dichlorophenyl)pent-1-en-3-yl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
N-[5-(3,4-dichlorophenyl)pent-1-en-3-yl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide has a molecular weight of 369.25 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4-dichlorophenyl)pent-1-en-3-yl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide is sourced from PubChem (CID 123970039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).