[4-(5,7-dioxobenzo[d][2]benzazepin-6-yl)phenyl] acetate

C22H15NO4 — CID 1120358

IUPAC[4-(5,7-dioxobenzo[d][2]benzazepin-6-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc1
InChIInChI=1S/C22H15NO4/c1-14(24)27-16-12-10-15(11-13-16)23-21(25)19-8-4-2-6-17(19)18-7-3-5-9-20(18)22(23)26/h2-13H,1H3
InChIKeyUVKPYKZTAREQAF-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.43
Rot. Bonds2

About [4-(5,7-dioxobenzo[d][2]benzazepin-6-yl)phenyl] acetate

[4-(5,7-dioxobenzo[d][2]benzazepin-6-yl)phenyl] acetate (PubChem CID 1120358) has the molecular formula C22H15NO4 and a molecular weight of 357.37 g/mol. Its IUPAC name is [4-(5,7-dioxobenzo[d][2]benzazepin-6-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(5,7-dioxobenzo[d][2]benzazepin-6-yl)phenyl] acetate
PubChem CID1120358
Molecular FormulaC22H15NO4
Molecular Weight357.37 g/mol
Exact Mass357.10
IUPAC Name[4-(5,7-dioxobenzo[d][2]benzazepin-6-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc1
InChIInChI=1S/C22H15NO4/c1-14(24)27-16-12-10-15(11-13-16)23-21(25)19-8-4-2-6-17(19)18-7-3-5-9-20(18)22(23)26/h2-13H,1H3
InChIKeyUVKPYKZTAREQAF-UHFFFAOYSA-N
XLogP3.43
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5,7-dioxobenzo[d][2]benzazepin-6-yl)phenyl] acetate?
The IUPAC name of [4-(5,7-dioxobenzo[d][2]benzazepin-6-yl)phenyl] acetate (CID 1120358) is [4-(5,7-dioxobenzo[d][2]benzazepin-6-yl)phenyl] acetate.
What is the SMILES notation for [4-(5,7-dioxobenzo[d][2]benzazepin-6-yl)phenyl] acetate?
The canonical SMILES for [4-(5,7-dioxobenzo[d][2]benzazepin-6-yl)phenyl] acetate is CC(=O)Oc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc1.
What is the InChIKey of [4-(5,7-dioxobenzo[d][2]benzazepin-6-yl)phenyl] acetate?
The InChIKey is UVKPYKZTAREQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO4/c1-14(24)27-16-12-10-15(11-13-16)23-21(25)19-8-4-2-6-17(19)18-7-3-5-9-20(18)22(23)26/h2-13H,1H3.
What are the key properties of [4-(5,7-dioxobenzo[d][2]benzazepin-6-yl)phenyl] acetate?
[4-(5,7-dioxobenzo[d][2]benzazepin-6-yl)phenyl] acetate has a molecular weight of 357.37 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,7-dioxobenzo[d][2]benzazepin-6-yl)phenyl] acetate is sourced from PubChem (CID 1120358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).