[4-[3-[1,3-benzodioxol-5-ylmethyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

C28H24N2O8 — CID 23774398

IUPAC[4-[3-[1,3-benzodioxol-5-ylmethyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCOc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CC(=O)N(c3ccc(OC(C)=O)cc3)C2=O)cc1
InChIInChI=1S/C28H24N2O8/c1-17(31)38-22-10-6-20(7-11-22)30-26(32)14-23(28(30)34)29(27(33)19-4-8-21(35-2)9-5-19)15-18-3-12-24-25(13-18)37-16-36-24/h3-13,23H,14-16H2,1-2H3
InChIKeySGDHDUBTPGAFOP-UHFFFAOYSA-N
MW516.51 g/mol
LogP3.32
Rot. Bonds7

About [4-[3-[1,3-benzodioxol-5-ylmethyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

[4-[3-[1,3-benzodioxol-5-ylmethyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (PubChem CID 23774398) has the molecular formula C28H24N2O8 and a molecular weight of 516.51 g/mol. Its IUPAC name is [4-[3-[1,3-benzodioxol-5-ylmethyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-[1,3-benzodioxol-5-ylmethyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
PubChem CID23774398
Molecular FormulaC28H24N2O8
Molecular Weight516.51 g/mol
Exact Mass516.15
IUPAC Name[4-[3-[1,3-benzodioxol-5-ylmethyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCOc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CC(=O)N(c3ccc(OC(C)=O)cc3)C2=O)cc1
InChIInChI=1S/C28H24N2O8/c1-17(31)38-22-10-6-20(7-11-22)30-26(32)14-23(28(30)34)29(27(33)19-4-8-21(35-2)9-5-19)15-18-3-12-24-25(13-18)37-16-36-24/h3-13,23H,14-16H2,1-2H3
InChIKeySGDHDUBTPGAFOP-UHFFFAOYSA-N
XLogP3.32
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23803473
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzamide
CID 23803634
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzamide
CID 23803632
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)benzamide
CID 4671263
N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide
CID 2867351
[4-[3-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylsulfonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23914869
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetamide
CID 1036096
N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2866607
N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 23860711
4-chloro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 5145093
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzamide
CID 23803585
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
CID 23916463

Frequently Asked Questions

What is the IUPAC name of [4-[3-[1,3-benzodioxol-5-ylmethyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The IUPAC name of [4-[3-[1,3-benzodioxol-5-ylmethyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (CID 23774398) is [4-[3-[1,3-benzodioxol-5-ylmethyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-[1,3-benzodioxol-5-ylmethyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The canonical SMILES for [4-[3-[1,3-benzodioxol-5-ylmethyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is COc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CC(=O)N(c3ccc(OC(C)=O)cc3)C2=O)cc1.
What is the InChIKey of [4-[3-[1,3-benzodioxol-5-ylmethyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The InChIKey is SGDHDUBTPGAFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O8/c1-17(31)38-22-10-6-20(7-11-22)30-26(32)14-23(28(30)34)29(27(33)19-4-8-21(35-2)9-5-19)15-18-3-12-24-25(13-18)37-16-36-24/h3-13,23H,14-16H2,1-2H3.
What are the key properties of [4-[3-[1,3-benzodioxol-5-ylmethyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
[4-[3-[1,3-benzodioxol-5-ylmethyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate has a molecular weight of 516.51 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[1,3-benzodioxol-5-ylmethyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is sourced from PubChem (CID 23774398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).