[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate

C25H25Cl2N3O6 — CID 21168592

IUPAC[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)CC(NCCN3CCOCC3)C2=O)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H25Cl2N3O6/c26-19-6-3-17(13-20(19)27)22(31)15-36-25(34)16-1-4-18(5-2-16)30-23(32)14-21(24(30)33)28-7-8-29-9-11-35-12-10-29/h1-6,13,21,28H,7-12,14-15H2
InChIKeyDPEGRYBUDUEJDH-UHFFFAOYSA-N
MW534.40 g/mol
LogP2.59
Rot. Bonds9

About [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21168592) has the molecular formula C25H25Cl2N3O6 and a molecular weight of 534.40 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID21168592
Molecular FormulaC25H25Cl2N3O6
Molecular Weight534.40 g/mol
Exact Mass533.11
IUPAC Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)CC(NCCN3CCOCC3)C2=O)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H25Cl2N3O6/c26-19-6-3-17(13-20(19)27)22(31)15-36-25(34)16-1-4-18(5-2-16)30-23(32)14-21(24(30)33)28-7-8-29-9-11-35-12-10-29/h1-6,13,21,28H,7-12,14-15H2
InChIKeyDPEGRYBUDUEJDH-UHFFFAOYSA-N
XLogP2.59
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21168592) is [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is O=C(COC(=O)c1ccc(N2C(=O)CC(NCCN3CCOCC3)C2=O)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is DPEGRYBUDUEJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O6/c26-19-6-3-17(13-20(19)27)22(31)15-36-25(34)16-1-4-18(5-2-16)30-23(32)14-21(24(30)33)28-7-8-29-9-11-35-12-10-29/h1-6,13,21,28H,7-12,14-15H2.
What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 534.40 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21168592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).