2-(1,4-dioxoanthracen-2-yl)anthracene-1,4-dione

C28H14O4 — CID 102428384

IUPAC2-(1,4-dioxoanthracen-2-yl)anthracene-1,4-dione
SMILESO=C1C=C(C2=CC(=O)c3cc4ccccc4cc3C2=O)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C28H14O4/c29-25-13-23(27(31)21-11-17-7-3-1-5-15(17)9-19(21)25)24-14-26(30)20-10-16-6-2-4-8-18(16)12-22(20)28(24)32/h1-14H
InChIKeyJGNURNIYZRQMOU-UHFFFAOYSA-N
MW414.42 g/mol
LogP5.30
Rot. Bonds1

About 2-(1,4-dioxoanthracen-2-yl)anthracene-1,4-dione

2-(1,4-dioxoanthracen-2-yl)anthracene-1,4-dione (PubChem CID 102428384) has the molecular formula C28H14O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-(1,4-dioxoanthracen-2-yl)anthracene-1,4-dione.

Molecular Properties

Compound Name2-(1,4-dioxoanthracen-2-yl)anthracene-1,4-dione
PubChem CID102428384
Molecular FormulaC28H14O4
Molecular Weight414.42 g/mol
Exact Mass414.09
IUPAC Name2-(1,4-dioxoanthracen-2-yl)anthracene-1,4-dione
SMILESO=C1C=C(C2=CC(=O)c3cc4ccccc4cc3C2=O)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C28H14O4/c29-25-13-23(27(31)21-11-17-7-3-1-5-15(17)9-19(21)25)24-14-26(30)20-10-16-6-2-4-8-18(16)12-22(20)28(24)32/h1-14H
InChIKeyJGNURNIYZRQMOU-UHFFFAOYSA-N
XLogP5.30
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.42
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,4-dioxoanthracen-2-yl)anthracene-1,4-dione?
The IUPAC name of 2-(1,4-dioxoanthracen-2-yl)anthracene-1,4-dione (CID 102428384) is 2-(1,4-dioxoanthracen-2-yl)anthracene-1,4-dione.
What is the SMILES notation for 2-(1,4-dioxoanthracen-2-yl)anthracene-1,4-dione?
The canonical SMILES for 2-(1,4-dioxoanthracen-2-yl)anthracene-1,4-dione is O=C1C=C(C2=CC(=O)c3cc4ccccc4cc3C2=O)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-(1,4-dioxoanthracen-2-yl)anthracene-1,4-dione?
The InChIKey is JGNURNIYZRQMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14O4/c29-25-13-23(27(31)21-11-17-7-3-1-5-15(17)9-19(21)25)24-14-26(30)20-10-16-6-2-4-8-18(16)12-22(20)28(24)32/h1-14H.
What are the key properties of 2-(1,4-dioxoanthracen-2-yl)anthracene-1,4-dione?
2-(1,4-dioxoanthracen-2-yl)anthracene-1,4-dione has a molecular weight of 414.42 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxoanthracen-2-yl)anthracene-1,4-dione is sourced from PubChem (CID 102428384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).