[2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate

C22H20N2O8 — CID 18229054

IUPAC[2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C22H20N2O8/c25-11-15-1-5-17(6-2-15)21(29)31-13-19(27)23-9-10-24-20(28)14-32-22(30)18-7-3-16(12-26)4-8-18/h1-8,11-12H,9-10,13-14H2,(H,23,27)(H,24,28)
InChIKeyQAELZYBOYCWALU-UHFFFAOYSA-N
MW440.41 g/mol
LogP0.56
Rot. Bonds11

About [2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate

[2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate (PubChem CID 18229054) has the molecular formula C22H20N2O8 and a molecular weight of 440.41 g/mol. Its IUPAC name is [2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate
PubChem CID18229054
Molecular FormulaC22H20N2O8
Molecular Weight440.41 g/mol
Exact Mass440.12
IUPAC Name[2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C22H20N2O8/c25-11-15-1-5-17(6-2-15)21(29)31-13-19(27)23-9-10-24-20(28)14-32-22(30)18-7-3-16(12-26)4-8-18/h1-8,11-12H,9-10,13-14H2,(H,23,27)(H,24,28)
InChIKeyQAELZYBOYCWALU-UHFFFAOYSA-N
XLogP0.56
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 4-formylbenzoate
CID 9019738
methyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate
CID 7669974
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate
CID 2504377
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate
CID 2504422
[2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504589
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-formylbenzoate
CID 7669047
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-formylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-formylbenzoate
CID 57408109
2-[2-(4-formylbenzoyl)oxyethoxy]ethyl 4-formylbenzoate
CID 130308397
[2-[(2,3-dimethoxyphenyl)methylamino]-2-oxoethyl] 4-formylbenzoate
CID 71823659
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-formylbenzoate
CID 16595646
[2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate
CID 2417688
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate
CID 7966334

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate (CID 18229054) is [2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate is O=Cc1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(C=O)cc2)cc1.
What is the InChIKey of [2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate?
The InChIKey is QAELZYBOYCWALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O8/c25-11-15-1-5-17(6-2-15)21(29)31-13-19(27)23-9-10-24-20(28)14-32-22(30)18-7-3-16(12-26)4-8-18/h1-8,11-12H,9-10,13-14H2,(H,23,27)(H,24,28).
What are the key properties of [2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate?
[2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate has a molecular weight of 440.41 g/mol, XLogP of 0.56, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 18229054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).