4-(1-adamantyl)-2-benzofuran-1,3-dione

C18H18O3 — CID 141365559

IUPAC4-(1-adamantyl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1cccc2C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H18O3/c19-16-13-2-1-3-14(15(13)17(20)21-16)18-7-10-4-11(8-18)6-12(5-10)9-18/h1-3,10-12H,4-9H2
InChIKeyZXLMPJBQHBIWNE-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.46
Rot. Bonds1

About 4-(1-adamantyl)-2-benzofuran-1,3-dione

4-(1-adamantyl)-2-benzofuran-1,3-dione (PubChem CID 141365559) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-(1-adamantyl)-2-benzofuran-1,3-dione
PubChem CID141365559
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name4-(1-adamantyl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1cccc2C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H18O3/c19-16-13-2-1-3-14(15(13)17(20)21-16)18-7-10-4-11(8-18)6-12(5-10)9-18/h1-3,10-12H,4-9H2
InChIKeyZXLMPJBQHBIWNE-UHFFFAOYSA-N
XLogP3.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,6-bis(1-adamantyl)phenol
CID 14169592
2,6-bis(1-adamantyl)benzoic acid
CID 122626178
1-(1-adamantyl)-9H-fluorene
CID 141137518
2-(1-adamantyl)-6-aminophenol
CID 141137545
3-(1-adamantyl)phthalic acid
CID 141137519
2-(1-adamantyl)benzene-1,3-diol
CID 22754692
4-methyl-2-benzofuran-1,3-dione;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
CID 175457113
4-[(1,3-dioxo-2-benzofuran-4-yl)oxy]-2-benzofuran-1,3-dione
CID 11012332
4-[(1,3-dioxo-2-benzofuran-4-yl)sulfanyl]-2-benzofuran-1,3-dione
CID 54066898
2-[3-(1-adamantyl)-2-hydroxyphenyl]naphthalene-1-carboxylic acid
CID 91110592
3,5-bis(1-adamantyl)-5-hydroxyfuran-2-one
CID 15370327
2-(1-adamantyl)-N-methylaniline
CID 3963128

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2-benzofuran-1,3-dione?
The IUPAC name of 4-(1-adamantyl)-2-benzofuran-1,3-dione (CID 141365559) is 4-(1-adamantyl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-(1-adamantyl)-2-benzofuran-1,3-dione?
The canonical SMILES for 4-(1-adamantyl)-2-benzofuran-1,3-dione is O=C1OC(=O)c2c1cccc2C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantyl)-2-benzofuran-1,3-dione?
The InChIKey is ZXLMPJBQHBIWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c19-16-13-2-1-3-14(15(13)17(20)21-16)18-7-10-4-11(8-18)6-12(5-10)9-18/h1-3,10-12H,4-9H2.
What are the key properties of 4-(1-adamantyl)-2-benzofuran-1,3-dione?
4-(1-adamantyl)-2-benzofuran-1,3-dione has a molecular weight of 282.34 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 141365559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).