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

C26H27ClN2O5 — CID 23971070

IUPAC[4-[3-[(2-chlorophenyl)methyl-(cyclohexanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CC(N(Cc3ccccc3Cl)C(=O)C3CCCCC3)C2=O)cc1
InChIInChI=1S/C26H27ClN2O5/c1-17(30)34-21-13-11-20(12-14-21)29-24(31)15-23(26(29)33)28(16-19-9-5-6-10-22(19)27)25(32)18-7-3-2-4-8-18/h5-6,9-14,18,23H,2-4,7-8,15-16H2,1H3
InChIKeyWCDGYWUJKBYEJI-UHFFFAOYSA-N
MW482.96 g/mol
LogP4.51
Rot. Bonds6

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

[4-[3-[(2-chlorophenyl)methyl-(cyclohexanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (PubChem CID 23971070) has the molecular formula C26H27ClN2O5 and a molecular weight of 482.96 g/mol. Its IUPAC name is [4-[3-[(2-chlorophenyl)methyl-(cyclohexanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-[(2-chlorophenyl)methyl-(cyclohexanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
PubChem CID23971070
Molecular FormulaC26H27ClN2O5
Molecular Weight482.96 g/mol
Exact Mass482.16
IUPAC Name[4-[3-[(2-chlorophenyl)methyl-(cyclohexanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CC(N(Cc3ccccc3Cl)C(=O)C3CCCCC3)C2=O)cc1
InChIInChI=1S/C26H27ClN2O5/c1-17(30)34-21-13-11-20(12-14-21)29-24(31)15-23(26(29)33)28(16-19-9-5-6-10-22(19)27)25(32)18-7-3-2-4-8-18/h5-6,9-14,18,23H,2-4,7-8,15-16H2,1H3
InChIKeyWCDGYWUJKBYEJI-UHFFFAOYSA-N
XLogP4.51
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.96
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2-chlorophenyl)methyl-(3,4-dimethoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23832212
[4-[3-[cyclohexanecarbonyl(2-methylbutan-2-yl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23830979
[4-[3-[(2-chlorophenyl)methyl-naphthalen-2-ylsulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23801844
[4-[3-[2-(cyclohexen-1-yl)ethyl-(cyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23886978
N-[(2-chlorophenyl)methyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]furan-2-carboxamide
CID 23859354
N-[(2-chlorophenyl)methyl]-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenylacetamide
CID 23887054
[4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23830853
N-[(2-chlorophenyl)methyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 23802161
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)cyclohexanecarboxamide
CID 23971077
ethyl 4-[3-[cyclohexanecarbonyl-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23971076
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]cyclohexanecarboxamide
CID 23915204
[4-[2,5-dioxo-3-[oxolan-2-ylmethyl-(2-phenylacetyl)amino]pyrrolidin-1-yl]phenyl] acetate
CID 23971005

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(2-chlorophenyl)methyl-(cyclohexanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The IUPAC name of [4-[3-[(2-chlorophenyl)methyl-(cyclohexanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (CID 23971070) is [4-[3-[(2-chlorophenyl)methyl-(cyclohexanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-[(2-chlorophenyl)methyl-(cyclohexanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The canonical SMILES for [4-[3-[(2-chlorophenyl)methyl-(cyclohexanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)CC(N(Cc3ccccc3Cl)C(=O)C3CCCCC3)C2=O)cc1.
What is the InChIKey of [4-[3-[(2-chlorophenyl)methyl-(cyclohexanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The InChIKey is WCDGYWUJKBYEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5/c1-17(30)34-21-13-11-20(12-14-21)29-24(31)15-23(26(29)33)28(16-19-9-5-6-10-22(19)27)25(32)18-7-3-2-4-8-18/h5-6,9-14,18,23H,2-4,7-8,15-16H2,1H3.
What are the key properties of [4-[3-[(2-chlorophenyl)methyl-(cyclohexanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
[4-[3-[(2-chlorophenyl)methyl-(cyclohexanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate has a molecular weight of 482.96 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(2-chlorophenyl)methyl-(cyclohexanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is sourced from PubChem (CID 23971070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).