[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

C27H23ClN2O5 — CID 23099131

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCc1ccc(CNC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccccc4Cl)cc3)C2=O)cc1
InChIInChI=1S/C27H23ClN2O5/c1-17-6-8-18(9-7-17)15-29-23-14-25(32)30(26(23)33)20-12-10-19(11-13-20)27(34)35-16-24(31)21-4-2-3-5-22(21)28/h2-13,23,29H,14-16H2,1H3
InChIKeyQZUHXZILHAJGKN-UHFFFAOYSA-N
MW490.94 g/mol
LogP4.11
Rot. Bonds8

About [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23099131) has the molecular formula C27H23ClN2O5 and a molecular weight of 490.94 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23099131
Molecular FormulaC27H23ClN2O5
Molecular Weight490.94 g/mol
Exact Mass490.13
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCc1ccc(CNC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccccc4Cl)cc3)C2=O)cc1
InChIInChI=1S/C27H23ClN2O5/c1-17-6-8-18(9-7-17)15-29-23-14-25(32)30(26(23)33)20-12-10-19(11-13-20)27(34)35-16-24(31)21-4-2-3-5-22(21)28/h2-13,23,29H,14-16H2,1H3
InChIKeyQZUHXZILHAJGKN-UHFFFAOYSA-N
XLogP4.11
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21168459
[2-(2-chlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
CID 22778553
[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[(2-chlorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099532
methyl 4-[3-[(4-chlorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2937003
3-(benzylamino)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 2890402
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[2-(3-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170117
ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate
CID 2230774
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23098216
ethyl 4-[(3R)-2,5-dioxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-1-yl]benzoate
CID 27356759
methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1109153
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099850
[2-(4-methylphenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23097797

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23099131) is [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is Cc1ccc(CNC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccccc4Cl)cc3)C2=O)cc1.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is QZUHXZILHAJGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O5/c1-17-6-8-18(9-7-17)15-29-23-14-25(32)30(26(23)33)20-12-10-19(11-13-20)27(34)35-16-24(31)21-4-2-3-5-22(21)28/h2-13,23,29H,14-16H2,1H3.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 490.94 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23099131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).