(11-acetyloxy-3,10-dioxoperylen-2-yl) acetate

C24H14O6 — CID 15933448

IUPAC(11-acetyloxy-3,10-dioxoperylen-2-yl) acetate
SMILESCC(=O)Oc1cc2c3cc(OC(C)=O)c(=O)c4cccc(c5cccc(c1=O)c52)c43
InChIInChI=1S/C24H14O6/c1-11(25)29-19-9-17-18-10-20(30-12(2)26)24(28)16-8-4-6-14(22(16)18)13-5-3-7-15(21(13)17)23(19)27/h3-10H,1-2H3
InChIKeyIFTQYKVVRKVJRU-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.75
Rot. Bonds2

About (11-acetyloxy-3,10-dioxoperylen-2-yl) acetate

(11-acetyloxy-3,10-dioxoperylen-2-yl) acetate (PubChem CID 15933448) has the molecular formula C24H14O6 and a molecular weight of 398.37 g/mol. Its IUPAC name is (11-acetyloxy-3,10-dioxoperylen-2-yl) acetate.

Molecular Properties

Compound Name(11-acetyloxy-3,10-dioxoperylen-2-yl) acetate
PubChem CID15933448
Molecular FormulaC24H14O6
Molecular Weight398.37 g/mol
Exact Mass398.08
IUPAC Name(11-acetyloxy-3,10-dioxoperylen-2-yl) acetate
SMILESCC(=O)Oc1cc2c3cc(OC(C)=O)c(=O)c4cccc(c5cccc(c1=O)c52)c43
InChIInChI=1S/C24H14O6/c1-11(25)29-19-9-17-18-10-20(30-12(2)26)24(28)16-8-4-6-14(22(16)18)13-5-3-7-15(21(13)17)23(19)27/h3-10H,1-2H3
InChIKeyIFTQYKVVRKVJRU-UHFFFAOYSA-N
XLogP3.75
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11-acetyloxy-3,10-dioxoperylen-2-yl) acetate?
The IUPAC name of (11-acetyloxy-3,10-dioxoperylen-2-yl) acetate (CID 15933448) is (11-acetyloxy-3,10-dioxoperylen-2-yl) acetate.
What is the SMILES notation for (11-acetyloxy-3,10-dioxoperylen-2-yl) acetate?
The canonical SMILES for (11-acetyloxy-3,10-dioxoperylen-2-yl) acetate is CC(=O)Oc1cc2c3cc(OC(C)=O)c(=O)c4cccc(c5cccc(c1=O)c52)c43.
What is the InChIKey of (11-acetyloxy-3,10-dioxoperylen-2-yl) acetate?
The InChIKey is IFTQYKVVRKVJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14O6/c1-11(25)29-19-9-17-18-10-20(30-12(2)26)24(28)16-8-4-6-14(22(16)18)13-5-3-7-15(21(13)17)23(19)27/h3-10H,1-2H3.
What are the key properties of (11-acetyloxy-3,10-dioxoperylen-2-yl) acetate?
(11-acetyloxy-3,10-dioxoperylen-2-yl) acetate has a molecular weight of 398.37 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11-acetyloxy-3,10-dioxoperylen-2-yl) acetate is sourced from PubChem (CID 15933448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).