anthracene-9,10-dione;1-prop-2-enylanthracene-9,10-dione

C31H20O4 — CID 174357555

IUPACanthracene-9,10-dione;1-prop-2-enylanthracene-9,10-dione
SMILESC=CCc1cccc2c1C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C17H12O2.C14H8O2/c1-2-6-11-7-5-10-14-15(11)17(19)13-9-4-3-8-12(13)16(14)18;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h2-5,7-10H,1,6H2;1-8H
InChIKeyPSUHFNSYMMIILX-UHFFFAOYSA-N
MW456.50 g/mol
LogP5.65
Rot. Bonds2

About anthracene-9,10-dione;1-prop-2-enylanthracene-9,10-dione

anthracene-9,10-dione;1-prop-2-enylanthracene-9,10-dione (PubChem CID 174357555) has the molecular formula C31H20O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is anthracene-9,10-dione;1-prop-2-enylanthracene-9,10-dione.

Molecular Properties

Compound Nameanthracene-9,10-dione;1-prop-2-enylanthracene-9,10-dione
PubChem CID174357555
Molecular FormulaC31H20O4
Molecular Weight456.50 g/mol
Exact Mass456.14
IUPAC Nameanthracene-9,10-dione;1-prop-2-enylanthracene-9,10-dione
SMILESC=CCc1cccc2c1C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C17H12O2.C14H8O2/c1-2-6-11-7-5-10-14-15(11)17(19)13-9-4-3-8-12(13)16(14)18;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h2-5,7-10H,1,6H2;1-8H
InChIKeyPSUHFNSYMMIILX-UHFFFAOYSA-N
XLogP5.65
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of anthracene-9,10-dione;1-prop-2-enylanthracene-9,10-dione?
The IUPAC name of anthracene-9,10-dione;1-prop-2-enylanthracene-9,10-dione (CID 174357555) is anthracene-9,10-dione;1-prop-2-enylanthracene-9,10-dione.
What is the SMILES notation for anthracene-9,10-dione;1-prop-2-enylanthracene-9,10-dione?
The canonical SMILES for anthracene-9,10-dione;1-prop-2-enylanthracene-9,10-dione is C=CCc1cccc2c1C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2ccccc21.
What is the InChIKey of anthracene-9,10-dione;1-prop-2-enylanthracene-9,10-dione?
The InChIKey is PSUHFNSYMMIILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O2.C14H8O2/c1-2-6-11-7-5-10-14-15(11)17(19)13-9-4-3-8-12(13)16(14)18;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h2-5,7-10H,1,6H2;1-8H.
What are the key properties of anthracene-9,10-dione;1-prop-2-enylanthracene-9,10-dione?
anthracene-9,10-dione;1-prop-2-enylanthracene-9,10-dione has a molecular weight of 456.50 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-9,10-dione;1-prop-2-enylanthracene-9,10-dione is sourced from PubChem (CID 174357555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).