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

C27H22O3 — CID 141348033

IUPAC1,4-dinaphthalen-1-ylheptane-1,2,3-trione
SMILESCCCC(C(=O)C(=O)C(=O)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C27H22O3/c1-2-9-23(22-16-7-12-18-10-3-5-14-20(18)22)25(28)27(30)26(29)24-17-8-13-19-11-4-6-15-21(19)24/h3-8,10-17,23H,2,9H2,1H3
InChIKeyBXBZSSDTPDSGOZ-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.90
Rot. Bonds7

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

1,4-dinaphthalen-1-ylheptane-1,2,3-trione (PubChem CID 141348033) has the molecular formula C27H22O3 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1,4-dinaphthalen-1-ylheptane-1,2,3-trione.

Molecular Properties

Compound Name1,4-dinaphthalen-1-ylheptane-1,2,3-trione
PubChem CID141348033
Molecular FormulaC27H22O3
Molecular Weight394.47 g/mol
Exact Mass394.16
IUPAC Name1,4-dinaphthalen-1-ylheptane-1,2,3-trione
SMILESCCCC(C(=O)C(=O)C(=O)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C27H22O3/c1-2-9-23(22-16-7-12-18-10-3-5-14-20(18)22)25(28)27(30)26(29)24-17-8-13-19-11-4-6-15-21(19)24/h3-8,10-17,23H,2,9H2,1H3
InChIKeyBXBZSSDTPDSGOZ-UHFFFAOYSA-N
XLogP5.90
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.90
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 1,4-dinaphthalen-1-ylheptane-1,2,3-trione?
The IUPAC name of 1,4-dinaphthalen-1-ylheptane-1,2,3-trione (CID 141348033) is 1,4-dinaphthalen-1-ylheptane-1,2,3-trione.
What is the SMILES notation for 1,4-dinaphthalen-1-ylheptane-1,2,3-trione?
The canonical SMILES for 1,4-dinaphthalen-1-ylheptane-1,2,3-trione is CCCC(C(=O)C(=O)C(=O)c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of 1,4-dinaphthalen-1-ylheptane-1,2,3-trione?
The InChIKey is BXBZSSDTPDSGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O3/c1-2-9-23(22-16-7-12-18-10-3-5-14-20(18)22)25(28)27(30)26(29)24-17-8-13-19-11-4-6-15-21(19)24/h3-8,10-17,23H,2,9H2,1H3.
What are the key properties of 1,4-dinaphthalen-1-ylheptane-1,2,3-trione?
1,4-dinaphthalen-1-ylheptane-1,2,3-trione has a molecular weight of 394.47 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dinaphthalen-1-ylheptane-1,2,3-trione is sourced from PubChem (CID 141348033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).