1,4,4a,9a-tetrahydroanthracene-9,10-dione;1,4-dihydroanthracene-9,10-dione

C28H22O4 — CID 21297031

IUPAC1,4,4a,9a-tetrahydroanthracene-9,10-dione;1,4-dihydroanthracene-9,10-dione
SMILESO=C1C2=C(CC=CC2)C(=O)c2ccccc21.O=C1c2ccccc2C(=O)C2CC=CCC12
InChIInChI=1S/C14H12O2.C14H10O2/c2*15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-6,11-12H,7-8H2;1-6H,7-8H2
InChIKeyXTFKDPZEFUOUKN-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.36
Rot. Bonds

About 1,4,4a,9a-tetrahydroanthracene-9,10-dione;1,4-dihydroanthracene-9,10-dione

1,4,4a,9a-tetrahydroanthracene-9,10-dione;1,4-dihydroanthracene-9,10-dione (PubChem CID 21297031) has the molecular formula C28H22O4 and a molecular weight of 422.48 g/mol. Its IUPAC name is 1,4,4a,9a-tetrahydroanthracene-9,10-dione;1,4-dihydroanthracene-9,10-dione.

Molecular Properties

Compound Name1,4,4a,9a-tetrahydroanthracene-9,10-dione;1,4-dihydroanthracene-9,10-dione
PubChem CID21297031
Molecular FormulaC28H22O4
Molecular Weight422.48 g/mol
Exact Mass422.15
IUPAC Name1,4,4a,9a-tetrahydroanthracene-9,10-dione;1,4-dihydroanthracene-9,10-dione
SMILESO=C1C2=C(CC=CC2)C(=O)c2ccccc21.O=C1c2ccccc2C(=O)C2CC=CCC12
InChIInChI=1S/C14H12O2.C14H10O2/c2*15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-6,11-12H,7-8H2;1-6H,7-8H2
InChIKeyXTFKDPZEFUOUKN-UHFFFAOYSA-N
XLogP5.36
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,4a,9a-tetrahydroanthracene-9,10-dione;1,4-dihydroanthracene-9,10-dione?
The IUPAC name of 1,4,4a,9a-tetrahydroanthracene-9,10-dione;1,4-dihydroanthracene-9,10-dione (CID 21297031) is 1,4,4a,9a-tetrahydroanthracene-9,10-dione;1,4-dihydroanthracene-9,10-dione.
What is the SMILES notation for 1,4,4a,9a-tetrahydroanthracene-9,10-dione;1,4-dihydroanthracene-9,10-dione?
The canonical SMILES for 1,4,4a,9a-tetrahydroanthracene-9,10-dione;1,4-dihydroanthracene-9,10-dione is O=C1C2=C(CC=CC2)C(=O)c2ccccc21.O=C1c2ccccc2C(=O)C2CC=CCC12.
What is the InChIKey of 1,4,4a,9a-tetrahydroanthracene-9,10-dione;1,4-dihydroanthracene-9,10-dione?
The InChIKey is XTFKDPZEFUOUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2.C14H10O2/c2*15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-6,11-12H,7-8H2;1-6H,7-8H2.
What are the key properties of 1,4,4a,9a-tetrahydroanthracene-9,10-dione;1,4-dihydroanthracene-9,10-dione?
1,4,4a,9a-tetrahydroanthracene-9,10-dione;1,4-dihydroanthracene-9,10-dione has a molecular weight of 422.48 g/mol, XLogP of 5.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4a,9a-tetrahydroanthracene-9,10-dione;1,4-dihydroanthracene-9,10-dione is sourced from PubChem (CID 21297031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).