1,3-dinaphthalen-1-yloctane-1,2,7-trione

C28H24O3 — CID 140640194

IUPAC1,3-dinaphthalen-1-yloctane-1,2,7-trione
SMILESCC(=O)CCCC(C(=O)C(=O)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C28H24O3/c1-19(29)9-6-17-26(24-16-7-12-20-10-2-4-14-22(20)24)28(31)27(30)25-18-8-13-21-11-3-5-15-23(21)25/h2-5,7-8,10-16,18,26H,6,9,17H2,1H3
InChIKeyKFJYPABYZOWPJO-UHFFFAOYSA-N
MW408.50 g/mol
LogP6.29
Rot. Bonds8

About 1,3-dinaphthalen-1-yloctane-1,2,7-trione

1,3-dinaphthalen-1-yloctane-1,2,7-trione (PubChem CID 140640194) has the molecular formula C28H24O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1,3-dinaphthalen-1-yloctane-1,2,7-trione.

Molecular Properties

Compound Name1,3-dinaphthalen-1-yloctane-1,2,7-trione
PubChem CID140640194
Molecular FormulaC28H24O3
Molecular Weight408.50 g/mol
Exact Mass408.17
IUPAC Name1,3-dinaphthalen-1-yloctane-1,2,7-trione
SMILESCC(=O)CCCC(C(=O)C(=O)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C28H24O3/c1-19(29)9-6-17-26(24-16-7-12-20-10-2-4-14-22(20)24)28(31)27(30)25-18-8-13-21-11-3-5-15-23(21)25/h2-5,7-8,10-16,18,26H,6,9,17H2,1H3
InChIKeyKFJYPABYZOWPJO-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'}

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Related Compounds

1,4-dinaphthalen-1-ylheptane-1,2,3-trione
CID 141348033
1,2-dinaphthalen-1-ylheptane-1,5,6-trione
CID 140640389
1,3-dinaphthalen-1-ylhexane-1,2,4-trione
CID 140639979
1,2-dinaphthalen-1-yloctane-1,4,5,7-tetrone
CID 140639868
5-naphthalen-1-ylheptadecan-2-one
CID 142778100
2-naphthalen-1-ylhexanoyl chloride
CID 131880950
1,2-dinaphthalen-1-yloctane-1,4,5-trione
CID 140640405
1-naphthalen-1-ylbutane-1,2-dione
CID 139265593
2-naphthalen-1-yldodecanoic acid
CID 23333439
1,3-dinaphthalen-1-ylpropane-1,2,3-trione
CID 67892351
1-naphthalen-1-ylpentane-1,2-dione
CID 69248581
2-naphthalen-1-ylpentanoate
CID 154825316

Frequently Asked Questions

What is the IUPAC name of 1,3-dinaphthalen-1-yloctane-1,2,7-trione?
The IUPAC name of 1,3-dinaphthalen-1-yloctane-1,2,7-trione (CID 140640194) is 1,3-dinaphthalen-1-yloctane-1,2,7-trione.
What is the SMILES notation for 1,3-dinaphthalen-1-yloctane-1,2,7-trione?
The canonical SMILES for 1,3-dinaphthalen-1-yloctane-1,2,7-trione is CC(=O)CCCC(C(=O)C(=O)c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of 1,3-dinaphthalen-1-yloctane-1,2,7-trione?
The InChIKey is KFJYPABYZOWPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O3/c1-19(29)9-6-17-26(24-16-7-12-20-10-2-4-14-22(20)24)28(31)27(30)25-18-8-13-21-11-3-5-15-23(21)25/h2-5,7-8,10-16,18,26H,6,9,17H2,1H3.
What are the key properties of 1,3-dinaphthalen-1-yloctane-1,2,7-trione?
1,3-dinaphthalen-1-yloctane-1,2,7-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 1,3-dinaphthalen-1-yloctane-1,2,7-trione is sourced from PubChem (CID 140640194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).