benzyl 5-formyl-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate

C21H18INO6 — CID 89289902

IUPACbenzyl 5-formyl-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate
SMILESCOc1ccc(CN2C(=O)C(I)(C(=O)OCc3ccccc3)C(=O)C2C=O)cc1
InChIInChI=1S/C21H18INO6/c1-28-16-9-7-14(8-10-16)11-23-17(12-24)18(25)21(22,19(23)26)20(27)29-13-15-5-3-2-4-6-15/h2-10,12,17H,11,13H2,1H3
InChIKeyAGQAQUWAJNPVSW-UHFFFAOYSA-N
MW507.28 g/mol
LogP2.09
Rot. Bonds7

About benzyl 5-formyl-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate

benzyl 5-formyl-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate (PubChem CID 89289902) has the molecular formula C21H18INO6 and a molecular weight of 507.28 g/mol. Its IUPAC name is benzyl 5-formyl-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-formyl-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate
PubChem CID89289902
Molecular FormulaC21H18INO6
Molecular Weight507.28 g/mol
Exact Mass507.02
IUPAC Namebenzyl 5-formyl-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate
SMILESCOc1ccc(CN2C(=O)C(I)(C(=O)OCc3ccccc3)C(=O)C2C=O)cc1
InChIInChI=1S/C21H18INO6/c1-28-16-9-7-14(8-10-16)11-23-17(12-24)18(25)21(22,19(23)26)20(27)29-13-15-5-3-2-4-6-15/h2-10,12,17H,11,13H2,1H3
InChIKeyAGQAQUWAJNPVSW-UHFFFAOYSA-N
XLogP2.09
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 5-formyl-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 5-formyl-5-(hydroxymethyl)-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate
CID 89289903
(5S,6R)-6-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one
CID 11235798
(5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one
CID 102479873
(4S,5R)-1-benzyl-5-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
CID 134850809
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
benzyl N-[1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]carbamate
CID 154897684
benzyl N-[(1S)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate
CID 100979222
benzyl N-[(1R)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate
CID 10576904
benzyl 2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 90320075
(5S,6S)-6-ethyl-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one
CID 102479868
(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
CID 97063553
dibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 73057854

Frequently Asked Questions

What is the IUPAC name of benzyl 5-formyl-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate?
The IUPAC name of benzyl 5-formyl-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate (CID 89289902) is benzyl 5-formyl-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for benzyl 5-formyl-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for benzyl 5-formyl-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate is COc1ccc(CN2C(=O)C(I)(C(=O)OCc3ccccc3)C(=O)C2C=O)cc1.
What is the InChIKey of benzyl 5-formyl-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate?
The InChIKey is AGQAQUWAJNPVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18INO6/c1-28-16-9-7-14(8-10-16)11-23-17(12-24)18(25)21(22,19(23)26)20(27)29-13-15-5-3-2-4-6-15/h2-10,12,17H,11,13H2,1H3.
What are the key properties of benzyl 5-formyl-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate?
benzyl 5-formyl-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate has a molecular weight of 507.28 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-formyl-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 89289902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).