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

C22H20INO7 — CID 89289903

IUPACbenzyl 5-formyl-5-(hydroxymethyl)-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate
SMILESCOc1ccc(CN2C(=O)C(I)(C(=O)OCc3ccccc3)C(=O)C2(C=O)CO)cc1
InChIInChI=1S/C22H20INO7/c1-30-17-9-7-15(8-10-17)11-24-19(28)22(23,18(27)21(24,13-25)14-26)20(29)31-12-16-5-3-2-4-6-16/h2-10,13,26H,11-12,14H2,1H3
InChIKeySXIDYSSAEPYKAW-UHFFFAOYSA-N
MW537.31 g/mol
LogP1.45
Rot. Bonds8

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

benzyl 5-formyl-5-(hydroxymethyl)-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate (PubChem CID 89289903) has the molecular formula C22H20INO7 and a molecular weight of 537.31 g/mol. Its IUPAC name is benzyl 5-formyl-5-(hydroxymethyl)-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-formyl-5-(hydroxymethyl)-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate
PubChem CID89289903
Molecular FormulaC22H20INO7
Molecular Weight537.31 g/mol
Exact Mass537.03
IUPAC Namebenzyl 5-formyl-5-(hydroxymethyl)-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate
SMILESCOc1ccc(CN2C(=O)C(I)(C(=O)OCc3ccccc3)C(=O)C2(C=O)CO)cc1
InChIInChI=1S/C22H20INO7/c1-30-17-9-7-15(8-10-17)11-24-19(28)22(23,18(27)21(24,13-25)14-26)20(29)31-12-16-5-3-2-4-6-16/h2-10,13,26H,11-12,14H2,1H3
InChIKeySXIDYSSAEPYKAW-UHFFFAOYSA-N
XLogP1.45
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-formyl-5-(hydroxymethyl)-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate?
The IUPAC name of benzyl 5-formyl-5-(hydroxymethyl)-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate (CID 89289903) is benzyl 5-formyl-5-(hydroxymethyl)-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for benzyl 5-formyl-5-(hydroxymethyl)-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for benzyl 5-formyl-5-(hydroxymethyl)-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate is COc1ccc(CN2C(=O)C(I)(C(=O)OCc3ccccc3)C(=O)C2(C=O)CO)cc1.
What is the InChIKey of benzyl 5-formyl-5-(hydroxymethyl)-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate?
The InChIKey is SXIDYSSAEPYKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20INO7/c1-30-17-9-7-15(8-10-17)11-24-19(28)22(23,18(27)21(24,13-25)14-26)20(29)31-12-16-5-3-2-4-6-16/h2-10,13,26H,11-12,14H2,1H3.
What are the key properties of benzyl 5-formyl-5-(hydroxymethyl)-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate?
benzyl 5-formyl-5-(hydroxymethyl)-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate has a molecular weight of 537.31 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-formyl-5-(hydroxymethyl)-3-iodo-1-[(4-methoxyphenyl)methyl]-2,4-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 89289903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).