3-butyl-6-methyl-2-phenylnaphthalene-1,4-dione

C21H20O2 — CID 10638224

IUPAC3-butyl-6-methyl-2-phenylnaphthalene-1,4-dione
SMILESCCCCC1=C(c2ccccc2)C(=O)c2ccc(C)cc2C1=O
InChIInChI=1S/C21H20O2/c1-3-4-10-17-19(15-8-6-5-7-9-15)21(23)16-12-11-14(2)13-18(16)20(17)22/h5-9,11-13H,3-4,10H2,1-2H3
InChIKeyZBFWERKJCGPVFM-UHFFFAOYSA-N
MW304.39 g/mol
LogP5.02
Rot. Bonds4

About 3-butyl-6-methyl-2-phenylnaphthalene-1,4-dione

3-butyl-6-methyl-2-phenylnaphthalene-1,4-dione (PubChem CID 10638224) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-butyl-6-methyl-2-phenylnaphthalene-1,4-dione.

Molecular Properties

Compound Name3-butyl-6-methyl-2-phenylnaphthalene-1,4-dione
PubChem CID10638224
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name3-butyl-6-methyl-2-phenylnaphthalene-1,4-dione
SMILESCCCCC1=C(c2ccccc2)C(=O)c2ccc(C)cc2C1=O
InChIInChI=1S/C21H20O2/c1-3-4-10-17-19(15-8-6-5-7-9-15)21(23)16-12-11-14(2)13-18(16)20(17)22/h5-9,11-13H,3-4,10H2,1-2H3
InChIKeyZBFWERKJCGPVFM-UHFFFAOYSA-N
XLogP5.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.39
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-butyl-6-methyl-2-phenylnaphthalene-1,4-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

2-butyl-3,6-dimethylnaphthalene-1,4-dione
CID 10444415
3-[6-butyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-5,8-dioxonaphthalen-2-yl]propanoic acid
CID 144562615
3-butyl-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1,4-dione
CID 101108078
2,3-dibutylinden-1-one
CID 10657817
3,5-dibutyl-2-phenylcyclohexa-2,5-diene-1,4-dione
CID 10357232
3-chloro-6-methyl-2-propylnaphthalene-1,4-dione
CID 19872865
2-butyl-3-sulfanylnaphthalene-1,4-dione
CID 175119987
2-methyl-7-propylanthracene-9,10-dione
CID 118026365
3-(3,7-dimethyl-1,4-dioxonaphthalen-2-yl)-2,6-dimethylnaphthalene-1,4-dione
CID 59053380
2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione
CID 122393317
2-butyl-3,6,7-trimethylnaphthalene-1,4-dione
CID 66728219
2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione
CID 141466102

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-methyl-2-phenylnaphthalene-1,4-dione?
The IUPAC name of 3-butyl-6-methyl-2-phenylnaphthalene-1,4-dione (CID 10638224) is 3-butyl-6-methyl-2-phenylnaphthalene-1,4-dione.
What is the SMILES notation for 3-butyl-6-methyl-2-phenylnaphthalene-1,4-dione?
The canonical SMILES for 3-butyl-6-methyl-2-phenylnaphthalene-1,4-dione is CCCCC1=C(c2ccccc2)C(=O)c2ccc(C)cc2C1=O.
What is the InChIKey of 3-butyl-6-methyl-2-phenylnaphthalene-1,4-dione?
The InChIKey is ZBFWERKJCGPVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2/c1-3-4-10-17-19(15-8-6-5-7-9-15)21(23)16-12-11-14(2)13-18(16)20(17)22/h5-9,11-13H,3-4,10H2,1-2H3.
What are the key properties of 3-butyl-6-methyl-2-phenylnaphthalene-1,4-dione?
3-butyl-6-methyl-2-phenylnaphthalene-1,4-dione has a molecular weight of 304.39 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-methyl-2-phenylnaphthalene-1,4-dione is sourced from PubChem (CID 10638224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).