1,2-dinaphthalen-1-ylheptane-1,5,6-trione

C27H22O3 — CID 140640389

IUPAC1,2-dinaphthalen-1-ylheptane-1,5,6-trione
SMILESCC(=O)C(=O)CCC(C(=O)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C27H22O3/c1-18(28)26(29)17-16-25(23-14-6-10-19-8-2-4-12-21(19)23)27(30)24-15-7-11-20-9-3-5-13-22(20)24/h2-15,25H,16-17H2,1H3
InChIKeyRXJSILQWTHLRNL-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.90
Rot. Bonds7

About 1,2-dinaphthalen-1-ylheptane-1,5,6-trione

1,2-dinaphthalen-1-ylheptane-1,5,6-trione (PubChem CID 140640389) has the molecular formula C27H22O3 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1,2-dinaphthalen-1-ylheptane-1,5,6-trione.

Molecular Properties

Compound Name1,2-dinaphthalen-1-ylheptane-1,5,6-trione
PubChem CID140640389
Molecular FormulaC27H22O3
Molecular Weight394.47 g/mol
Exact Mass394.16
IUPAC Name1,2-dinaphthalen-1-ylheptane-1,5,6-trione
SMILESCC(=O)C(=O)CCC(C(=O)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C27H22O3/c1-18(28)26(29)17-16-25(23-14-6-10-19-8-2-4-12-21(19)23)27(30)24-15-7-11-20-9-3-5-13-22(20)24/h2-15,25H,16-17H2,1H3
InChIKeyRXJSILQWTHLRNL-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': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,2-dinaphthalen-1-yloctane-1,4,5-trione
CID 140640405
1,2-dinaphthalen-1-yloctane-1,4,5,7-tetrone
CID 140639868
1,3-dinaphthalen-1-yloctane-1,2,7-trione
CID 140640194
2-naphthalen-1-ylpentanoate
CID 154825316
1,4-dinaphthalen-1-ylheptane-1,2,3-trione
CID 141348033
2-iodo-1-naphthalen-1-ylbutane-1,3-dione
CID 165350066
1-naphthalen-1-ylbutane-1,2-dione
CID 139265593
4-amino-2-methyl-1-naphthalen-1-ylbutan-1-one
CID 116595056
3-hydroxy-1,3-dinaphthalen-1-ylpropan-1-one
CID 54562084
2-(naphthalene-1-carbonyl)-3-oxobutanoic acid
CID 53441615
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
sodium (E)-2-naphthalen-1-ylhex-4-enoate
CID 23665576

Frequently Asked Questions

What is the IUPAC name of 1,2-dinaphthalen-1-ylheptane-1,5,6-trione?
The IUPAC name of 1,2-dinaphthalen-1-ylheptane-1,5,6-trione (CID 140640389) is 1,2-dinaphthalen-1-ylheptane-1,5,6-trione.
What is the SMILES notation for 1,2-dinaphthalen-1-ylheptane-1,5,6-trione?
The canonical SMILES for 1,2-dinaphthalen-1-ylheptane-1,5,6-trione is CC(=O)C(=O)CCC(C(=O)c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of 1,2-dinaphthalen-1-ylheptane-1,5,6-trione?
The InChIKey is RXJSILQWTHLRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O3/c1-18(28)26(29)17-16-25(23-14-6-10-19-8-2-4-12-21(19)23)27(30)24-15-7-11-20-9-3-5-13-22(20)24/h2-15,25H,16-17H2,1H3.
What are the key properties of 1,2-dinaphthalen-1-ylheptane-1,5,6-trione?
1,2-dinaphthalen-1-ylheptane-1,5,6-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 1,2-dinaphthalen-1-ylheptane-1,5,6-trione is sourced from PubChem (CID 140640389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).