2-methyl-3-phenacylnaphthalene-1,4-dione

C19H14O3 — CID 1473358

IUPAC2-methyl-3-phenacylnaphthalene-1,4-dione
SMILESCC1=C(CC(=O)c2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H14O3/c1-12-16(11-17(20)13-7-3-2-4-8-13)19(22)15-10-6-5-9-14(15)18(12)21/h2-10H,11H2,1H3
InChIKeyQKJWXHMJMZXPLX-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.66
Rot. Bonds3

About 2-methyl-3-phenacylnaphthalene-1,4-dione

2-methyl-3-phenacylnaphthalene-1,4-dione (PubChem CID 1473358) has the molecular formula C19H14O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-methyl-3-phenacylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-phenacylnaphthalene-1,4-dione
PubChem CID1473358
Molecular FormulaC19H14O3
Molecular Weight290.32 g/mol
Exact Mass290.09
IUPAC Name2-methyl-3-phenacylnaphthalene-1,4-dione
SMILESCC1=C(CC(=O)c2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H14O3/c1-12-16(11-17(20)13-7-3-2-4-8-13)19(22)15-10-6-5-9-14(15)18(12)21/h2-10H,11H2,1H3
InChIKeyQKJWXHMJMZXPLX-UHFFFAOYSA-N
XLogP3.66
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-3-phenacylnaphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-phenacylnaphthalene-1,4-dione (CID 1473358) is 2-methyl-3-phenacylnaphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-phenacylnaphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-phenacylnaphthalene-1,4-dione is CC1=C(CC(=O)c2ccccc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-phenacylnaphthalene-1,4-dione?
The InChIKey is QKJWXHMJMZXPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O3/c1-12-16(11-17(20)13-7-3-2-4-8-13)19(22)15-10-6-5-9-14(15)18(12)21/h2-10H,11H2,1H3.
What are the key properties of 2-methyl-3-phenacylnaphthalene-1,4-dione?
2-methyl-3-phenacylnaphthalene-1,4-dione has a molecular weight of 290.32 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenacylnaphthalene-1,4-dione is sourced from PubChem (CID 1473358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).