3-(2-chlorophenyl)-3-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione

C26H28ClFN2O4 — CID 45177120

IUPAC3-(2-chlorophenyl)-3-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione
SMILESCOCCCN1C(=O)CC(CC(=O)N2CCC(c3ccc(F)cc3)C2)(c2ccccc2Cl)C1=O
InChIInChI=1S/C26H28ClFN2O4/c1-34-14-4-12-30-24(32)16-26(25(30)33,21-5-2-3-6-22(21)27)15-23(31)29-13-11-19(17-29)18-7-9-20(28)10-8-18/h2-3,5-10,19H,4,11-17H2,1H3
InChIKeyMRKKEFBMRYFDOA-UHFFFAOYSA-N
MW486.97 g/mol
LogP3.92
Rot. Bonds8

About 3-(2-chlorophenyl)-3-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione

3-(2-chlorophenyl)-3-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione (PubChem CID 45177120) has the molecular formula C26H28ClFN2O4 and a molecular weight of 486.97 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione
PubChem CID45177120
Molecular FormulaC26H28ClFN2O4
Molecular Weight486.97 g/mol
Exact Mass486.17
IUPAC Name3-(2-chlorophenyl)-3-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione
SMILESCOCCCN1C(=O)CC(CC(=O)N2CCC(c3ccc(F)cc3)C2)(c2ccccc2Cl)C1=O
InChIInChI=1S/C26H28ClFN2O4/c1-34-14-4-12-30-24(32)16-26(25(30)33,21-5-2-3-6-22(21)27)15-23(31)29-13-11-19(17-29)18-7-9-20(28)10-8-18/h2-3,5-10,19H,4,11-17H2,1H3
InChIKeyMRKKEFBMRYFDOA-UHFFFAOYSA-N
XLogP3.92
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.97
LogP ≤ 53.92
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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Related Compounds

2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]-N-(4-fluorobenzyl)-N-methylacetamide
CID 45172547
3-[2-(2-Azabicyclo[2.2.1]hept-2-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-pyrrolidinedione
CID 45181283
3-(2-Chlorophenyl)-1-(3-methoxypropyl)-3-{2-[3-(2-methylphenyl)-1-piperidinyl]-2-oxoethyl}-2,5-pyrrolidinedione
CID 45183038
3-(2-chlorophenyl)-3-{2-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-2-oxoethyl}-1-(3-methoxypropyl)-2,5-pyrrolidinedione
CID 45184953
2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(2-phenylethyl)acetamide
CID 45190781
3-(2-Chlorophenyl)-1-cyclopentyl-3-{2-[3-(4-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-2,5-pyrrolidinedione
CID 45205749
3-[2-[3-(2-Chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione
CID 126462583
3-(2-Chlorophenyl)-3-[2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-methylpyrrolidine-2,5-dione
CID 126463486
2-[3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 126464486
(3S)-3-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione
CID 26328768
(3R)-3-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione
CID 26328771
(3S)-3-[2-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione
CID 26328774

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(2-chlorophenyl)-3-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione (CID 45177120) is 3-(2-chlorophenyl)-3-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-chlorophenyl)-3-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-chlorophenyl)-3-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione is COCCCN1C(=O)CC(CC(=O)N2CCC(c3ccc(F)cc3)C2)(c2ccccc2Cl)C1=O.
What is the InChIKey of 3-(2-chlorophenyl)-3-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione?
The InChIKey is MRKKEFBMRYFDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O4/c1-34-14-4-12-30-24(32)16-26(25(30)33,21-5-2-3-6-22(21)27)15-23(31)29-13-11-19(17-29)18-7-9-20(28)10-8-18/h2-3,5-10,19H,4,11-17H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-3-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione?
3-(2-chlorophenyl)-3-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione has a molecular weight of 486.97 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-3-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 45177120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).