1,2-dinaphthalen-1-yloctane-1,4,5,7-tetrone

C28H22O4 — CID 140639868

IUPAC1,2-dinaphthalen-1-yloctane-1,4,5,7-tetrone
SMILESCC(=O)CC(=O)C(=O)CC(C(=O)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C28H22O4/c1-18(29)16-26(30)27(31)17-25(23-14-6-10-19-8-2-4-12-21(19)23)28(32)24-15-7-11-20-9-3-5-13-22(20)24/h2-15,25H,16-17H2,1H3
InChIKeyVLHIKLRYUKSCBE-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.47
Rot. Bonds8

About 1,2-dinaphthalen-1-yloctane-1,4,5,7-tetrone

1,2-dinaphthalen-1-yloctane-1,4,5,7-tetrone (PubChem CID 140639868) has the molecular formula C28H22O4 and a molecular weight of 422.48 g/mol. Its IUPAC name is 1,2-dinaphthalen-1-yloctane-1,4,5,7-tetrone.

Molecular Properties

Compound Name1,2-dinaphthalen-1-yloctane-1,4,5,7-tetrone
PubChem CID140639868
Molecular FormulaC28H22O4
Molecular Weight422.48 g/mol
Exact Mass422.15
IUPAC Name1,2-dinaphthalen-1-yloctane-1,4,5,7-tetrone
SMILESCC(=O)CC(=O)C(=O)CC(C(=O)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C28H22O4/c1-18(29)16-26(30)27(31)17-25(23-14-6-10-19-8-2-4-12-21(19)23)28(32)24-15-7-11-20-9-3-5-13-22(20)24/h2-15,25H,16-17H2,1H3
InChIKeyVLHIKLRYUKSCBE-UHFFFAOYSA-N
XLogP5.47
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1,2-dinaphthalen-1-yloctane-1,4,5-trione
CID 140640405
1,2-dinaphthalen-1-ylheptane-1,5,6-trione
CID 140640389
1,3-dinaphthalen-1-yloctane-1,2,7-trione
CID 140640194
3-hydroxy-1,3-dinaphthalen-1-ylpropan-1-one
CID 54562084
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
2-naphthalen-1-ylpropanehydrazide
CID 116843953
dinaphthalen-1-ylmethanone;N-(dinaphthalen-1-ylmethyl)propan-2-amine
CID 159323088
2-iodo-1-naphthalen-1-ylbutane-1,3-dione
CID 165350066
2-naphthalen-1-ylpentanoate
CID 154825316
1,4-dinaphthalen-1-ylheptane-1,2,3-trione
CID 141348033
2-(naphthalene-1-carbonyl)-3-oxobutanoic acid
CID 53441615
methyl 3-amino-2-naphthalen-1-ylpropanoate;hydrochloride
CID 19963460

Frequently Asked Questions

What is the IUPAC name of 1,2-dinaphthalen-1-yloctane-1,4,5,7-tetrone?
The IUPAC name of 1,2-dinaphthalen-1-yloctane-1,4,5,7-tetrone (CID 140639868) is 1,2-dinaphthalen-1-yloctane-1,4,5,7-tetrone.
What is the SMILES notation for 1,2-dinaphthalen-1-yloctane-1,4,5,7-tetrone?
The canonical SMILES for 1,2-dinaphthalen-1-yloctane-1,4,5,7-tetrone is CC(=O)CC(=O)C(=O)CC(C(=O)c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of 1,2-dinaphthalen-1-yloctane-1,4,5,7-tetrone?
The InChIKey is VLHIKLRYUKSCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O4/c1-18(29)16-26(30)27(31)17-25(23-14-6-10-19-8-2-4-12-21(19)23)28(32)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-yloctane-1,4,5,7-tetrone?
1,2-dinaphthalen-1-yloctane-1,4,5,7-tetrone has a molecular weight of 422.48 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dinaphthalen-1-yloctane-1,4,5,7-tetrone is sourced from PubChem (CID 140639868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).