methyl 4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

C26H27ClN2O5 — CID 23943003

IUPACmethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(C(=O)Cc3ccc(Cl)cc3)C3CCCCC3)C2=O)cc1
InChIInChI=1S/C26H27ClN2O5/c1-34-26(33)18-9-13-21(14-10-18)29-24(31)16-22(25(29)32)28(20-5-3-2-4-6-20)23(30)15-17-7-11-19(27)12-8-17/h7-14,20,22H,2-6,15-16H2,1H3
InChIKeyCMISUAAASKUYJM-UHFFFAOYSA-N
MW482.96 g/mol
LogP4.16
Rot. Bonds6

About methyl 4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23943003) has the molecular formula C26H27ClN2O5 and a molecular weight of 482.96 g/mol. Its IUPAC name is methyl 4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23943003
Molecular FormulaC26H27ClN2O5
Molecular Weight482.96 g/mol
Exact Mass482.16
IUPAC Namemethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(C(=O)Cc3ccc(Cl)cc3)C3CCCCC3)C2=O)cc1
InChIInChI=1S/C26H27ClN2O5/c1-34-26(33)18-9-13-21(14-10-18)29-24(31)16-22(25(29)32)28(20-5-3-2-4-6-20)23(30)15-17-7-11-19(27)12-8-17/h7-14,20,22H,2-6,15-16H2,1H3
InChIKeyCMISUAAASKUYJM-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

[4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23830853
ethyl 4-[3-[cyclopentyl-(2-phenylacetyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23943046
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-cyclopropylacetamide
CID 23915088
N-cyclopentyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23772971
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclohexylacetamide
CID 23830804
N-cycloheptyl-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-2-phenylacetamide
CID 23943049
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-cycloheptylacetamide
CID 23915093
N-tert-butyl-2-(4-chlorophenyl)-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23970972
methyl 4-[3-[cyclopentyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23886758
2-chloro-N-cyclohexyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 91691056
methyl 4-[3-[(4-chlorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2937003
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopropyl-4-methylbenzamide
CID 23803618

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23943003) is methyl 4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(N(C(=O)Cc3ccc(Cl)cc3)C3CCCCC3)C2=O)cc1.
What is the InChIKey of methyl 4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is CMISUAAASKUYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5/c1-34-26(33)18-9-13-21(14-10-18)29-24(31)16-22(25(29)32)28(20-5-3-2-4-6-20)23(30)15-17-7-11-19(27)12-8-17/h7-14,20,22H,2-6,15-16H2,1H3.
What are the key properties of methyl 4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 482.96 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23943003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).