1,2-dinaphthalen-1-yloctane-1,4,5-trione

C28H24O3 — CID 140640405

IUPAC1,2-dinaphthalen-1-yloctane-1,4,5-trione
SMILESCCCC(=O)C(=O)CC(C(=O)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C28H24O3/c1-2-9-26(29)27(30)18-25(23-16-7-12-19-10-3-5-14-21(19)23)28(31)24-17-8-13-20-11-4-6-15-22(20)24/h3-8,10-17,25H,2,9,18H2,1H3
InChIKeyCUWUFKBNXQJRGF-UHFFFAOYSA-N
MW408.50 g/mol
LogP6.29
Rot. Bonds8

About 1,2-dinaphthalen-1-yloctane-1,4,5-trione

1,2-dinaphthalen-1-yloctane-1,4,5-trione (PubChem CID 140640405) has the molecular formula C28H24O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1,2-dinaphthalen-1-yloctane-1,4,5-trione.

Molecular Properties

Compound Name1,2-dinaphthalen-1-yloctane-1,4,5-trione
PubChem CID140640405
Molecular FormulaC28H24O3
Molecular Weight408.50 g/mol
Exact Mass408.17
IUPAC Name1,2-dinaphthalen-1-yloctane-1,4,5-trione
SMILESCCCC(=O)C(=O)CC(C(=O)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C28H24O3/c1-2-9-26(29)27(30)18-25(23-16-7-12-19-10-3-5-14-21(19)23)28(31)24-17-8-13-20-11-4-6-15-22(20)24/h3-8,10-17,25H,2,9,18H2,1H3
InChIKeyCUWUFKBNXQJRGF-UHFFFAOYSA-N
XLogP6.29
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1,2-dinaphthalen-1-yloctane-1,4,5-trione 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

1,2-dinaphthalen-1-yloctane-1,4,5,7-tetrone
CID 140639868
1,2-dinaphthalen-1-ylheptane-1,5,6-trione
CID 140640389
1-naphthalen-1-ylpentane-1,2-dione
CID 69248581
2-naphthalen-1-ylpentanoate
CID 154825316
1,4-dinaphthalen-1-ylheptane-1,2,3-trione
CID 141348033
1-naphthalen-1-ylbutane-1,2-dione
CID 139265593
3-hydroxy-1,3-dinaphthalen-1-ylpropan-1-one
CID 54562084
1-naphthalen-1-yldodecan-1-one
CID 3424169
2-naphthalen-1-ylhexanoyl chloride
CID 131880950
1,3-dinaphthalen-1-yloctane-1,2,7-trione
CID 140640194
2,2-diethoxy-1-naphthalen-1-ylethanone
CID 79495258
2-naphthalen-1-yldodecanoic acid
CID 23333439

Frequently Asked Questions

What is the IUPAC name of 1,2-dinaphthalen-1-yloctane-1,4,5-trione?
The IUPAC name of 1,2-dinaphthalen-1-yloctane-1,4,5-trione (CID 140640405) is 1,2-dinaphthalen-1-yloctane-1,4,5-trione.
What is the SMILES notation for 1,2-dinaphthalen-1-yloctane-1,4,5-trione?
The canonical SMILES for 1,2-dinaphthalen-1-yloctane-1,4,5-trione is CCCC(=O)C(=O)CC(C(=O)c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of 1,2-dinaphthalen-1-yloctane-1,4,5-trione?
The InChIKey is CUWUFKBNXQJRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O3/c1-2-9-26(29)27(30)18-25(23-16-7-12-19-10-3-5-14-21(19)23)28(31)24-17-8-13-20-11-4-6-15-22(20)24/h3-8,10-17,25H,2,9,18H2,1H3.
What are the key properties of 1,2-dinaphthalen-1-yloctane-1,4,5-trione?
1,2-dinaphthalen-1-yloctane-1,4,5-trione has a molecular weight of 408.50 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dinaphthalen-1-yloctane-1,4,5-trione is sourced from PubChem (CID 140640405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).