[2,3-dibenzoyloxy-5-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzoate

C35H21NO8 — CID 118509597

IUPAC[2,3-dibenzoyloxy-5-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzoate
SMILESO=C(Oc1cc(-c2nc3ccccc3c(=O)o2)cc(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H21NO8/c37-32(22-12-4-1-5-13-22)41-28-20-25(31-36-27-19-11-10-18-26(27)35(40)44-31)21-29(42-33(38)23-14-6-2-7-15-23)30(28)43-34(39)24-16-8-3-9-17-24/h1-21H
InChIKeyQGZSXCMZVASXLM-UHFFFAOYSA-N
MW583.55 g/mol
LogP6.51
Rot. Bonds7

About [2,3-dibenzoyloxy-5-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzoate

[2,3-dibenzoyloxy-5-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzoate (PubChem CID 118509597) has the molecular formula C35H21NO8 and a molecular weight of 583.55 g/mol. Its IUPAC name is [2,3-dibenzoyloxy-5-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzoate.

Molecular Properties

Compound Name[2,3-dibenzoyloxy-5-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzoate
PubChem CID118509597
Molecular FormulaC35H21NO8
Molecular Weight583.55 g/mol
Exact Mass583.13
IUPAC Name[2,3-dibenzoyloxy-5-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzoate
SMILESO=C(Oc1cc(-c2nc3ccccc3c(=O)o2)cc(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H21NO8/c37-32(22-12-4-1-5-13-22)41-28-20-25(31-36-27-19-11-10-18-26(27)35(40)44-31)21-29(42-33(38)23-14-6-2-7-15-23)30(28)43-34(39)24-16-8-3-9-17-24/h1-21H
InChIKeyQGZSXCMZVASXLM-UHFFFAOYSA-N
XLogP6.51
TPSA122.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.55
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [2,3-dibenzoyloxy-5-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzoate?
The IUPAC name of [2,3-dibenzoyloxy-5-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzoate (CID 118509597) is [2,3-dibenzoyloxy-5-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzoate.
What is the SMILES notation for [2,3-dibenzoyloxy-5-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzoate?
The canonical SMILES for [2,3-dibenzoyloxy-5-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzoate is O=C(Oc1cc(-c2nc3ccccc3c(=O)o2)cc(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [2,3-dibenzoyloxy-5-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzoate?
The InChIKey is QGZSXCMZVASXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21NO8/c37-32(22-12-4-1-5-13-22)41-28-20-25(31-36-27-19-11-10-18-26(27)35(40)44-31)21-29(42-33(38)23-14-6-2-7-15-23)30(28)43-34(39)24-16-8-3-9-17-24/h1-21H.
What are the key properties of [2,3-dibenzoyloxy-5-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzoate?
[2,3-dibenzoyloxy-5-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzoate has a molecular weight of 583.55 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dibenzoyloxy-5-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzoate is sourced from PubChem (CID 118509597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).