3-(anthracene-9-carbonyl)pentane-2,4-dione

C20H16O3 — CID 102379798

IUPAC3-(anthracene-9-carbonyl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H16O3/c1-12(21)18(13(2)22)20(23)19-16-9-5-3-7-14(16)11-15-8-4-6-10-17(15)19/h3-11,18H,1-2H3
InChIKeyZYUZOQBTHSZHID-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.97
Rot. Bonds4

About 3-(anthracene-9-carbonyl)pentane-2,4-dione

3-(anthracene-9-carbonyl)pentane-2,4-dione (PubChem CID 102379798) has the molecular formula C20H16O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-(anthracene-9-carbonyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(anthracene-9-carbonyl)pentane-2,4-dione
PubChem CID102379798
Molecular FormulaC20H16O3
Molecular Weight304.35 g/mol
Exact Mass304.11
IUPAC Name3-(anthracene-9-carbonyl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H16O3/c1-12(21)18(13(2)22)20(23)19-16-9-5-3-7-14(16)11-15-8-4-6-10-17(15)19/h3-11,18H,1-2H3
InChIKeyZYUZOQBTHSZHID-UHFFFAOYSA-N
XLogP3.97
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-(anthracene-9-carbonyl)pentane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-anthracen-9-yl-2-chlorobutan-1-one
CID 146005096
propan-2-yl anthracene-9-carboxylate
CID 12646743
1-(1-hydroxyanthracen-9-yl)ethanone
CID 21140475
2-(naphthalene-1-carbonyl)-3-oxobutanoic acid
CID 53441615
3-anthracen-9-ylbut-2-enal
CID 174857112
1-(2,3-dimethylnaphthalen-1-yl)ethanone
CID 19884371
[(2R)-1-oxo-1-phenylpropan-2-yl] anthracene-9-carboxylate
CID 2568505
[(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786575
anthracene-9-carboxylic acid;trichloro(ethyl)silane
CID 87654089
1-(2,3,4-triacetylpentacen-1-yl)ethanone
CID 87274397
(2-anthracen-9-yl-3-oxoprop-2-enyl) acetate
CID 154175956
[1-anthracen-9-yl-2,2-bis(2,4,6-trimethylphenyl)ethenyl] acetate
CID 10255362

Frequently Asked Questions

What is the IUPAC name of 3-(anthracene-9-carbonyl)pentane-2,4-dione?
The IUPAC name of 3-(anthracene-9-carbonyl)pentane-2,4-dione (CID 102379798) is 3-(anthracene-9-carbonyl)pentane-2,4-dione.
What is the SMILES notation for 3-(anthracene-9-carbonyl)pentane-2,4-dione?
The canonical SMILES for 3-(anthracene-9-carbonyl)pentane-2,4-dione is CC(=O)C(C(C)=O)C(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 3-(anthracene-9-carbonyl)pentane-2,4-dione?
The InChIKey is ZYUZOQBTHSZHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O3/c1-12(21)18(13(2)22)20(23)19-16-9-5-3-7-14(16)11-15-8-4-6-10-17(15)19/h3-11,18H,1-2H3.
What are the key properties of 3-(anthracene-9-carbonyl)pentane-2,4-dione?
3-(anthracene-9-carbonyl)pentane-2,4-dione has a molecular weight of 304.35 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anthracene-9-carbonyl)pentane-2,4-dione is sourced from PubChem (CID 102379798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).