2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide

C24H26ClFN2O4 — CID 45172547

IUPAC2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCOCCCN1C(=O)CC(CC(=O)N(C)Cc2ccc(F)cc2)(c2ccccc2Cl)C1=O
InChIInChI=1S/C24H26ClFN2O4/c1-27(16-17-8-10-18(26)11-9-17)21(29)14-24(19-6-3-4-7-20(19)25)15-22(30)28(23(24)31)12-5-13-32-2/h3-4,6-11H,5,12-16H2,1-2H3
InChIKeyNMBMZFSWWRVUIA-UHFFFAOYSA-N
MW460.93 g/mol
LogP3.56
Rot. Bonds9

About 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide

2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide (PubChem CID 45172547) has the molecular formula C24H26ClFN2O4 and a molecular weight of 460.93 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
PubChem CID45172547
Molecular FormulaC24H26ClFN2O4
Molecular Weight460.93 g/mol
Exact Mass460.16
IUPAC Name2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCOCCCN1C(=O)CC(CC(=O)N(C)Cc2ccc(F)cc2)(c2ccccc2Cl)C1=O
InChIInChI=1S/C24H26ClFN2O4/c1-27(16-17-8-10-18(26)11-9-17)21(29)14-24(19-6-3-4-7-20(19)25)15-22(30)28(23(24)31)12-5-13-32-2/h3-4,6-11H,5,12-16H2,1-2H3
InChIKeyNMBMZFSWWRVUIA-UHFFFAOYSA-N
XLogP3.56
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide (CID 45172547) is 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide is COCCCN1C(=O)CC(CC(=O)N(C)Cc2ccc(F)cc2)(c2ccccc2Cl)C1=O.
What is the InChIKey of 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The InChIKey is NMBMZFSWWRVUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O4/c1-27(16-17-8-10-18(26)11-9-17)21(29)14-24(19-6-3-4-7-20(19)25)15-22(30)28(23(24)31)12-5-13-32-2/h3-4,6-11H,5,12-16H2,1-2H3.
What are the key properties of 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide has a molecular weight of 460.93 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 45172547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).