[4-[3-[(2-chlorophenyl)methyl-(3,4-dimethoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

C28H25ClN2O7 — CID 23832212

IUPAC[4-[3-[(2-chlorophenyl)methyl-(3,4-dimethoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCOc1ccc(C(=O)N(Cc2ccccc2Cl)C2CC(=O)N(c3ccc(OC(C)=O)cc3)C2=O)cc1OC
InChIInChI=1S/C28H25ClN2O7/c1-17(32)38-21-11-9-20(10-12-21)31-26(33)15-23(28(31)35)30(16-19-6-4-5-7-22(19)29)27(34)18-8-13-24(36-2)25(14-18)37-3/h4-14,23H,15-16H2,1-3H3
InChIKeySCHSBFBDNGKFCA-UHFFFAOYSA-N
MW536.97 g/mol
LogP4.26
Rot. Bonds8

About [4-[3-[(2-chlorophenyl)methyl-(3,4-dimethoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

[4-[3-[(2-chlorophenyl)methyl-(3,4-dimethoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (PubChem CID 23832212) has the molecular formula C28H25ClN2O7 and a molecular weight of 536.97 g/mol. Its IUPAC name is [4-[3-[(2-chlorophenyl)methyl-(3,4-dimethoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-[(2-chlorophenyl)methyl-(3,4-dimethoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
PubChem CID23832212
Molecular FormulaC28H25ClN2O7
Molecular Weight536.97 g/mol
Exact Mass536.14
IUPAC Name[4-[3-[(2-chlorophenyl)methyl-(3,4-dimethoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCOc1ccc(C(=O)N(Cc2ccccc2Cl)C2CC(=O)N(c3ccc(OC(C)=O)cc3)C2=O)cc1OC
InChIInChI=1S/C28H25ClN2O7/c1-17(32)38-21-11-9-20(10-12-21)31-26(33)15-23(28(31)35)30(16-19-6-4-5-7-22(19)29)27(34)18-8-13-24(36-2)25(14-18)37-3/h4-14,23H,15-16H2,1-3H3
InChIKeySCHSBFBDNGKFCA-UHFFFAOYSA-N
XLogP4.26
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.97
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 23745183
[4-[3-[(2-chlorophenyl)methyl-(cyclohexanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23971070
N-benzyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 23832221
N-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 23972425
[4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23803473
[4-[3-[1,3-benzodioxol-5-ylmethyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23774398
N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethoxy-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 23860658
[4-[3-[(2-chlorophenyl)methyl-naphthalen-2-ylsulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23801844
N-[(2-chlorophenyl)methyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]furan-2-carboxamide
CID 23859354
N-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 23860670
4-chloro-N-[(2-chlorophenyl)methyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide
CID 23888386
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 1044893

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(2-chlorophenyl)methyl-(3,4-dimethoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The IUPAC name of [4-[3-[(2-chlorophenyl)methyl-(3,4-dimethoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (CID 23832212) is [4-[3-[(2-chlorophenyl)methyl-(3,4-dimethoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-[(2-chlorophenyl)methyl-(3,4-dimethoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The canonical SMILES for [4-[3-[(2-chlorophenyl)methyl-(3,4-dimethoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is COc1ccc(C(=O)N(Cc2ccccc2Cl)C2CC(=O)N(c3ccc(OC(C)=O)cc3)C2=O)cc1OC.
What is the InChIKey of [4-[3-[(2-chlorophenyl)methyl-(3,4-dimethoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The InChIKey is SCHSBFBDNGKFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O7/c1-17(32)38-21-11-9-20(10-12-21)31-26(33)15-23(28(31)35)30(16-19-6-4-5-7-22(19)29)27(34)18-8-13-24(36-2)25(14-18)37-3/h4-14,23H,15-16H2,1-3H3.
What are the key properties of [4-[3-[(2-chlorophenyl)methyl-(3,4-dimethoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
[4-[3-[(2-chlorophenyl)methyl-(3,4-dimethoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate has a molecular weight of 536.97 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(2-chlorophenyl)methyl-(3,4-dimethoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is sourced from PubChem (CID 23832212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).