[[7-(benzoyloxyamino)-7-oxoheptanoyl]amino] benzoate

C21H22N2O6 — CID 569848

IUPAC[[7-(benzoyloxyamino)-7-oxoheptanoyl]amino] benzoate
SMILESO=C(CCCCCC(=O)NOC(=O)c1ccccc1)NOC(=O)c1ccccc1
InChIInChI=1S/C21H22N2O6/c24-18(22-28-20(26)16-10-4-1-5-11-16)14-8-3-9-15-19(25)23-29-21(27)17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2,(H,22,24)(H,23,25)
InChIKeyBKLONELBODTNIC-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.71
Rot. Bonds8

About [[7-(benzoyloxyamino)-7-oxoheptanoyl]amino] benzoate

[[7-(benzoyloxyamino)-7-oxoheptanoyl]amino] benzoate (PubChem CID 569848) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [[7-(benzoyloxyamino)-7-oxoheptanoyl]amino] benzoate.

Molecular Properties

Compound Name[[7-(benzoyloxyamino)-7-oxoheptanoyl]amino] benzoate
PubChem CID569848
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[[7-(benzoyloxyamino)-7-oxoheptanoyl]amino] benzoate
SMILESO=C(CCCCCC(=O)NOC(=O)c1ccccc1)NOC(=O)c1ccccc1
InChIInChI=1S/C21H22N2O6/c24-18(22-28-20(26)16-10-4-1-5-11-16)14-8-3-9-15-19(25)23-29-21(27)17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2,(H,22,24)(H,23,25)
InChIKeyBKLONELBODTNIC-UHFFFAOYSA-N
XLogP2.71
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[7-(benzoyloxyamino)-7-oxoheptanoyl]amino] benzoate?
The IUPAC name of [[7-(benzoyloxyamino)-7-oxoheptanoyl]amino] benzoate (CID 569848) is [[7-(benzoyloxyamino)-7-oxoheptanoyl]amino] benzoate.
What is the SMILES notation for [[7-(benzoyloxyamino)-7-oxoheptanoyl]amino] benzoate?
The canonical SMILES for [[7-(benzoyloxyamino)-7-oxoheptanoyl]amino] benzoate is O=C(CCCCCC(=O)NOC(=O)c1ccccc1)NOC(=O)c1ccccc1.
What is the InChIKey of [[7-(benzoyloxyamino)-7-oxoheptanoyl]amino] benzoate?
The InChIKey is BKLONELBODTNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c24-18(22-28-20(26)16-10-4-1-5-11-16)14-8-3-9-15-19(25)23-29-21(27)17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2,(H,22,24)(H,23,25).
What are the key properties of [[7-(benzoyloxyamino)-7-oxoheptanoyl]amino] benzoate?
[[7-(benzoyloxyamino)-7-oxoheptanoyl]amino] benzoate has a molecular weight of 398.42 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[7-(benzoyloxyamino)-7-oxoheptanoyl]amino] benzoate is sourced from PubChem (CID 569848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).