(4-acetyloxy-3-morpholin-4-yl-9,10-dioxoanthracen-1-yl) acetate

C22H19NO7 — CID 2887963

IUPAC(4-acetyloxy-3-morpholin-4-yl-9,10-dioxoanthracen-1-yl) acetate
SMILESCC(=O)Oc1cc(N2CCOCC2)c(OC(C)=O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H19NO7/c1-12(24)29-17-11-16(23-7-9-28-10-8-23)22(30-13(2)25)19-18(17)20(26)14-5-3-4-6-15(14)21(19)27/h3-6,11H,7-10H2,1-2H3
InChIKeyUIRCTGFDABJQRZ-UHFFFAOYSA-N
MW409.39 g/mol
LogP2.15
Rot. Bonds3

About (4-acetyloxy-3-morpholin-4-yl-9,10-dioxoanthracen-1-yl) acetate

(4-acetyloxy-3-morpholin-4-yl-9,10-dioxoanthracen-1-yl) acetate (PubChem CID 2887963) has the molecular formula C22H19NO7 and a molecular weight of 409.39 g/mol. Its IUPAC name is (4-acetyloxy-3-morpholin-4-yl-9,10-dioxoanthracen-1-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-3-morpholin-4-yl-9,10-dioxoanthracen-1-yl) acetate
PubChem CID2887963
Molecular FormulaC22H19NO7
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC Name(4-acetyloxy-3-morpholin-4-yl-9,10-dioxoanthracen-1-yl) acetate
SMILESCC(=O)Oc1cc(N2CCOCC2)c(OC(C)=O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H19NO7/c1-12(24)29-17-11-16(23-7-9-28-10-8-23)22(30-13(2)25)19-18(17)20(26)14-5-3-4-6-15(14)21(19)27/h3-6,11H,7-10H2,1-2H3
InChIKeyUIRCTGFDABJQRZ-UHFFFAOYSA-N
XLogP2.15
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-3-morpholin-4-yl-9,10-dioxoanthracen-1-yl) acetate?
The IUPAC name of (4-acetyloxy-3-morpholin-4-yl-9,10-dioxoanthracen-1-yl) acetate (CID 2887963) is (4-acetyloxy-3-morpholin-4-yl-9,10-dioxoanthracen-1-yl) acetate.
What is the SMILES notation for (4-acetyloxy-3-morpholin-4-yl-9,10-dioxoanthracen-1-yl) acetate?
The canonical SMILES for (4-acetyloxy-3-morpholin-4-yl-9,10-dioxoanthracen-1-yl) acetate is CC(=O)Oc1cc(N2CCOCC2)c(OC(C)=O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of (4-acetyloxy-3-morpholin-4-yl-9,10-dioxoanthracen-1-yl) acetate?
The InChIKey is UIRCTGFDABJQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO7/c1-12(24)29-17-11-16(23-7-9-28-10-8-23)22(30-13(2)25)19-18(17)20(26)14-5-3-4-6-15(14)21(19)27/h3-6,11H,7-10H2,1-2H3.
What are the key properties of (4-acetyloxy-3-morpholin-4-yl-9,10-dioxoanthracen-1-yl) acetate?
(4-acetyloxy-3-morpholin-4-yl-9,10-dioxoanthracen-1-yl) acetate has a molecular weight of 409.39 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-3-morpholin-4-yl-9,10-dioxoanthracen-1-yl) acetate is sourced from PubChem (CID 2887963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).