[2-[2-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate

C22H22Cl2N2O8 — CID 24677734

IUPAC[2-[2-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCC(=O)NCCNC(=O)COC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C22H22Cl2N2O8/c1-31-17-5-3-13(23)9-15(17)21(29)33-11-19(27)25-7-8-26-20(28)12-34-22(30)16-10-14(24)4-6-18(16)32-2/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyNMLHQQADAJHBBO-UHFFFAOYSA-N
MW513.33 g/mol
LogP2.26
Rot. Bonds11

About [2-[2-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate

[2-[2-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate (PubChem CID 24677734) has the molecular formula C22H22Cl2N2O8 and a molecular weight of 513.33 g/mol. Its IUPAC name is [2-[2-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[2-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
PubChem CID24677734
Molecular FormulaC22H22Cl2N2O8
Molecular Weight513.33 g/mol
Exact Mass512.08
IUPAC Name[2-[2-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCC(=O)NCCNC(=O)COC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C22H22Cl2N2O8/c1-31-17-5-3-13(23)9-15(17)21(29)33-11-19(27)25-7-8-26-20(28)12-34-22(30)16-10-14(24)4-6-18(16)32-2/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyNMLHQQADAJHBBO-UHFFFAOYSA-N
XLogP2.26
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.33
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[2-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate with MolForge

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Related Compounds

[2-[(4-Methoxycarbonylphenyl)methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 2385431
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 3704430
(2-Morpholin-4-yl-2-oxoethyl) 2-[(4-chlorophenyl)methoxy]benzoate
CID 2433973
(2-Morpholin-4-yl-2-oxoethyl) 2-[(2-chlorophenyl)methoxy]benzoate
CID 2434745
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-methoxybenzoate
CID 3462492
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-chlorophenyl)methoxy]benzoate
CID 4306106
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 16309549
(1-Amino-1-oxopropan-2-yl) 2-[(4-chlorophenyl)methoxy]benzoate
CID 5032456
[2-[2-[[2-(2,3-Dimethoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 24677783
[2-(Cyclopropylamino)-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 2100040
[2-(Cyclopropylamino)-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate
CID 2102834
2-Phenoxybenzoic acid [2-oxo-2-(propan-2-ylamino)ethyl] ester
CID 4544195

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The IUPAC name of [2-[2-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate (CID 24677734) is [2-[2-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-[2-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-[2-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)OCC(=O)NCCNC(=O)COC(=O)c1cc(Cl)ccc1OC.
What is the InChIKey of [2-[2-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The InChIKey is NMLHQQADAJHBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O8/c1-31-17-5-3-13(23)9-15(17)21(29)33-11-19(27)25-7-8-26-20(28)12-34-22(30)16-10-14(24)4-6-18(16)32-2/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of [2-[2-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
[2-[2-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate has a molecular weight of 513.33 g/mol, XLogP of 2.26, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 24677734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).