4-benzyl-1-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione

C22H18O3 — CID 11624075

IUPAC4-benzyl-1-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione
SMILESCC1C(=O)CC(Cc2ccccc2)C2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H18O3/c1-13-18(23)12-15(11-14-7-3-2-4-8-14)20-19(13)21(24)16-9-5-6-10-17(16)22(20)25/h2-10,13,15H,11-12H2,1H3
InChIKeyVSYMXPRECZJIDJ-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.83
Rot. Bonds2

About 4-benzyl-1-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione

4-benzyl-1-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione (PubChem CID 11624075) has the molecular formula C22H18O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-benzyl-1-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione.

Molecular Properties

Compound Name4-benzyl-1-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione
PubChem CID11624075
Molecular FormulaC22H18O3
Molecular Weight330.38 g/mol
Exact Mass330.13
IUPAC Name4-benzyl-1-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione
SMILESCC1C(=O)CC(Cc2ccccc2)C2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H18O3/c1-13-18(23)12-15(11-14-7-3-2-4-8-14)20-19(13)21(24)16-9-5-6-10-17(16)22(20)25/h2-10,13,15H,11-12H2,1H3
InChIKeyVSYMXPRECZJIDJ-UHFFFAOYSA-N
XLogP3.83
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.83
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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Related Compounds

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CID 141214813
2-[(4-methylphenyl)methyl]-2,3-dihydroinden-1-one
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2-[(4-ethylphenyl)methyl]-2,3-dihydroinden-1-one
CID 15544001
7-methyl-5-(2-phenylethyl)-7,8-dihydro-6H-indeno[1,2-b]indole-9,10-dione
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CID 10728624

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione?
The IUPAC name of 4-benzyl-1-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione (CID 11624075) is 4-benzyl-1-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione.
What is the SMILES notation for 4-benzyl-1-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione?
The canonical SMILES for 4-benzyl-1-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione is CC1C(=O)CC(Cc2ccccc2)C2=C1C(=O)c1ccccc1C2=O.
What is the InChIKey of 4-benzyl-1-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione?
The InChIKey is VSYMXPRECZJIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O3/c1-13-18(23)12-15(11-14-7-3-2-4-8-14)20-19(13)21(24)16-9-5-6-10-17(16)22(20)25/h2-10,13,15H,11-12H2,1H3.
What are the key properties of 4-benzyl-1-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione?
4-benzyl-1-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione has a molecular weight of 330.38 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione is sourced from PubChem (CID 11624075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).