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

C26H26Cl2N2O5 — CID 21167225

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESO=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(N2C(=O)CC(NC3CCCCCC3)C2=O)cc1
InChIInChI=1S/C26H26Cl2N2O5/c27-17-9-12-20(21(28)13-17)23(31)15-35-26(34)16-7-10-19(11-8-16)30-24(32)14-22(25(30)33)29-18-5-3-1-2-4-6-18/h7-13,18,22,29H,1-6,14-15H2
InChIKeyHBQWXKPUCCMEGQ-UHFFFAOYSA-N
MW517.41 g/mol
LogP4.98
Rot. Bonds7

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

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21167225) has the molecular formula C26H26Cl2N2O5 and a molecular weight of 517.41 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID21167225
Molecular FormulaC26H26Cl2N2O5
Molecular Weight517.41 g/mol
Exact Mass516.12
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESO=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(N2C(=O)CC(NC3CCCCCC3)C2=O)cc1
InChIInChI=1S/C26H26Cl2N2O5/c27-17-9-12-20(21(28)13-17)23(31)15-35-26(34)16-7-10-19(11-8-16)30-24(32)14-22(25(30)33)29-18-5-3-1-2-4-6-18/h7-13,18,22,29H,1-6,14-15H2
InChIKeyHBQWXKPUCCMEGQ-UHFFFAOYSA-N
XLogP4.98
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.41
LogP ≤ 54.98
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-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-cyclohexylsulfanyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 21167436
[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23096155
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-(cyclohexylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099454
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[2-(3-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170117
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23097666
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(1-benzylpiperidin-4-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170123
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 23099156
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167772
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21169356
phenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22782224
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 99725605
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2S,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 99725604

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21167225) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(N2C(=O)CC(NC3CCCCCC3)C2=O)cc1.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is HBQWXKPUCCMEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O5/c27-17-9-12-20(21(28)13-17)23(31)15-35-26(34)16-7-10-19(11-8-16)30-24(32)14-22(25(30)33)29-18-5-3-1-2-4-6-18/h7-13,18,22,29H,1-6,14-15H2.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 517.41 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21167225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).