1,3-dinaphthalen-1-ylhexane-1,2,4-trione

C26H20O3 — CID 140639979

IUPAC1,3-dinaphthalen-1-ylhexane-1,2,4-trione
SMILESCCC(=O)C(C(=O)C(=O)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C26H20O3/c1-2-23(27)24(21-15-7-11-17-9-3-5-13-19(17)21)26(29)25(28)22-16-8-12-18-10-4-6-14-20(18)22/h3-16,24H,2H2,1H3
InChIKeyWSQWVZPMTWROFN-UHFFFAOYSA-N
MW380.44 g/mol
LogP5.51
Rot. Bonds6

About 1,3-dinaphthalen-1-ylhexane-1,2,4-trione

1,3-dinaphthalen-1-ylhexane-1,2,4-trione (PubChem CID 140639979) has the molecular formula C26H20O3 and a molecular weight of 380.44 g/mol. Its IUPAC name is 1,3-dinaphthalen-1-ylhexane-1,2,4-trione.

Molecular Properties

Compound Name1,3-dinaphthalen-1-ylhexane-1,2,4-trione
PubChem CID140639979
Molecular FormulaC26H20O3
Molecular Weight380.44 g/mol
Exact Mass380.14
IUPAC Name1,3-dinaphthalen-1-ylhexane-1,2,4-trione
SMILESCCC(=O)C(C(=O)C(=O)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C26H20O3/c1-2-23(27)24(21-15-7-11-17-9-3-5-13-19(17)21)26(29)25(28)22-16-8-12-18-10-4-6-14-20(18)22/h3-16,24H,2H2,1H3
InChIKeyWSQWVZPMTWROFN-UHFFFAOYSA-N
XLogP5.51
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dinaphthalen-1-ylhexane-1,2,4-trione?
The IUPAC name of 1,3-dinaphthalen-1-ylhexane-1,2,4-trione (CID 140639979) is 1,3-dinaphthalen-1-ylhexane-1,2,4-trione.
What is the SMILES notation for 1,3-dinaphthalen-1-ylhexane-1,2,4-trione?
The canonical SMILES for 1,3-dinaphthalen-1-ylhexane-1,2,4-trione is CCC(=O)C(C(=O)C(=O)c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of 1,3-dinaphthalen-1-ylhexane-1,2,4-trione?
The InChIKey is WSQWVZPMTWROFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O3/c1-2-23(27)24(21-15-7-11-17-9-3-5-13-19(17)21)26(29)25(28)22-16-8-12-18-10-4-6-14-20(18)22/h3-16,24H,2H2,1H3.
What are the key properties of 1,3-dinaphthalen-1-ylhexane-1,2,4-trione?
1,3-dinaphthalen-1-ylhexane-1,2,4-trione has a molecular weight of 380.44 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinaphthalen-1-ylhexane-1,2,4-trione is sourced from PubChem (CID 140639979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).