4-(4-benzyl-2-oxooxolane-3-carbonyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one

C25H27NO6 — CID 155164024

IUPAC4-(4-benzyl-2-oxooxolane-3-carbonyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CN2CC(C(=O)C3C(=O)OCC3Cc3ccccc3)CC2=O)c(OC)c1
InChIInChI=1S/C25H27NO6/c1-30-20-9-8-17(21(12-20)31-2)13-26-14-18(11-22(26)27)24(28)23-19(15-32-25(23)29)10-16-6-4-3-5-7-16/h3-9,12,18-19,23H,10-11,13-15H2,1-2H3
InChIKeyORHGQJKGYWVXFT-UHFFFAOYSA-N
MW437.49 g/mol
LogP2.65
Rot. Bonds8

About 4-(4-benzyl-2-oxooxolane-3-carbonyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one

4-(4-benzyl-2-oxooxolane-3-carbonyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 155164024) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is 4-(4-benzyl-2-oxooxolane-3-carbonyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(4-benzyl-2-oxooxolane-3-carbonyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID155164024
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name4-(4-benzyl-2-oxooxolane-3-carbonyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CN2CC(C(=O)C3C(=O)OCC3Cc3ccccc3)CC2=O)c(OC)c1
InChIInChI=1S/C25H27NO6/c1-30-20-9-8-17(21(12-20)31-2)13-26-14-18(11-22(26)27)24(28)23-19(15-32-25(23)29)10-16-6-4-3-5-7-16/h3-9,12,18-19,23H,10-11,13-15H2,1-2H3
InChIKeyORHGQJKGYWVXFT-UHFFFAOYSA-N
XLogP2.65
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
(4R)-4-benzyl-3-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 71287812
(3R)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97032922
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 83290643
(4S)-4-benzyl-3-[(3S)-1-[(4-hydroxy-2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 71287772
(3R)-1-benzyl-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40602528
methyl 1-[1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 134478032
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
(2S,5R)-2-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2,5-dihydropyridin-6-one
CID 11602763
(3R,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680349
(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680344
1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 75532056

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-2-oxooxolane-3-carbonyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-(4-benzyl-2-oxooxolane-3-carbonyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one (CID 155164024) is 4-(4-benzyl-2-oxooxolane-3-carbonyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(4-benzyl-2-oxooxolane-3-carbonyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(4-benzyl-2-oxooxolane-3-carbonyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one is COc1ccc(CN2CC(C(=O)C3C(=O)OCC3Cc3ccccc3)CC2=O)c(OC)c1.
What is the InChIKey of 4-(4-benzyl-2-oxooxolane-3-carbonyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is ORHGQJKGYWVXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-30-20-9-8-17(21(12-20)31-2)13-26-14-18(11-22(26)27)24(28)23-19(15-32-25(23)29)10-16-6-4-3-5-7-16/h3-9,12,18-19,23H,10-11,13-15H2,1-2H3.
What are the key properties of 4-(4-benzyl-2-oxooxolane-3-carbonyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
4-(4-benzyl-2-oxooxolane-3-carbonyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 437.49 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-2-oxooxolane-3-carbonyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 155164024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).