2-(9,10-dioxoanthracen-2-yl)oxyanthracene-9,10-dione

C28H14O5 — CID 4522874

IUPAC2-(9,10-dioxoanthracen-2-yl)oxyanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(Oc3ccc4c(c3)C(=O)c3ccccc3C4=O)ccc21
InChIInChI=1S/C28H14O5/c29-25-17-5-1-3-7-19(17)27(31)23-13-15(9-11-21(23)25)33-16-10-12-22-24(14-16)28(32)20-8-4-2-6-18(20)26(22)30/h1-14H
InChIKeyNNAJBFBCXBFPTD-UHFFFAOYSA-N
MW430.42 g/mol
LogP5.03
Rot. Bonds2

About 2-(9,10-dioxoanthracen-2-yl)oxyanthracene-9,10-dione

2-(9,10-dioxoanthracen-2-yl)oxyanthracene-9,10-dione (PubChem CID 4522874) has the molecular formula C28H14O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is 2-(9,10-dioxoanthracen-2-yl)oxyanthracene-9,10-dione.

Molecular Properties

Compound Name2-(9,10-dioxoanthracen-2-yl)oxyanthracene-9,10-dione
PubChem CID4522874
Molecular FormulaC28H14O5
Molecular Weight430.42 g/mol
Exact Mass430.08
IUPAC Name2-(9,10-dioxoanthracen-2-yl)oxyanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(Oc3ccc4c(c3)C(=O)c3ccccc3C4=O)ccc21
InChIInChI=1S/C28H14O5/c29-25-17-5-1-3-7-19(17)27(31)23-13-15(9-11-21(23)25)33-16-10-12-22-24(14-16)28(32)20-8-4-2-6-18(20)26(22)30/h1-14H
InChIKeyNNAJBFBCXBFPTD-UHFFFAOYSA-N
XLogP5.03
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.42
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(9,10-dioxoanthracen-2-yl)oxyanthracene-9,10-dione?
The IUPAC name of 2-(9,10-dioxoanthracen-2-yl)oxyanthracene-9,10-dione (CID 4522874) is 2-(9,10-dioxoanthracen-2-yl)oxyanthracene-9,10-dione.
What is the SMILES notation for 2-(9,10-dioxoanthracen-2-yl)oxyanthracene-9,10-dione?
The canonical SMILES for 2-(9,10-dioxoanthracen-2-yl)oxyanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2cc(Oc3ccc4c(c3)C(=O)c3ccccc3C4=O)ccc21.
What is the InChIKey of 2-(9,10-dioxoanthracen-2-yl)oxyanthracene-9,10-dione?
The InChIKey is NNAJBFBCXBFPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14O5/c29-25-17-5-1-3-7-19(17)27(31)23-13-15(9-11-21(23)25)33-16-10-12-22-24(14-16)28(32)20-8-4-2-6-18(20)26(22)30/h1-14H.
What are the key properties of 2-(9,10-dioxoanthracen-2-yl)oxyanthracene-9,10-dione?
2-(9,10-dioxoanthracen-2-yl)oxyanthracene-9,10-dione has a molecular weight of 430.42 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,10-dioxoanthracen-2-yl)oxyanthracene-9,10-dione is sourced from PubChem (CID 4522874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).