1-(2-adamantyl)-2-(4-iodophenyl)ethanone

C18H21IO — CID 114974203

IUPAC1-(2-adamantyl)-2-(4-iodophenyl)ethanone
SMILESO=C(Cc1ccc(I)cc1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H21IO/c19-16-3-1-11(2-4-16)10-17(20)18-14-6-12-5-13(8-14)9-15(18)7-12/h1-4,12-15,18H,5-10H2
InChIKeyLWWCYTPORKTHLM-UHFFFAOYSA-N
MW380.27 g/mol
LogP4.48
Rot. Bonds3

About 1-(2-adamantyl)-2-(4-iodophenyl)ethanone

1-(2-adamantyl)-2-(4-iodophenyl)ethanone (PubChem CID 114974203) has the molecular formula C18H21IO and a molecular weight of 380.27 g/mol. Its IUPAC name is 1-(2-adamantyl)-2-(4-iodophenyl)ethanone.

Molecular Properties

Compound Name1-(2-adamantyl)-2-(4-iodophenyl)ethanone
PubChem CID114974203
Molecular FormulaC18H21IO
Molecular Weight380.27 g/mol
Exact Mass380.06
IUPAC Name1-(2-adamantyl)-2-(4-iodophenyl)ethanone
SMILESO=C(Cc1ccc(I)cc1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H21IO/c19-16-3-1-11(2-4-16)10-17(20)18-14-6-12-5-13(8-14)9-15(18)7-12/h1-4,12-15,18H,5-10H2
InChIKeyLWWCYTPORKTHLM-UHFFFAOYSA-N
XLogP4.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-2-(4-iodophenyl)ethanone
CID 65478499
1-(2-adamantyl)-2-(3-methylphenyl)ethanone
CID 81099593
1-(3-aminocyclopentyl)-2-(4-iodophenyl)ethanone
CID 116587269
2-(4-iodophenyl)-1-(3-methylcyclopentyl)ethanone
CID 65476464
2-(4-iodophenyl)acetyl chloride
CID 13340573
1-(2-adamantyl)-2-(2,4-dichlorophenyl)ethanone
CID 114967204
2-(4-iodophenyl)-1-(5-methyloxolan-2-yl)ethanone
CID 114974200
1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone
CID 115336298
1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanone
CID 79970612
1-(2-adamantyl)-2-(4-iodophenyl)ethanamine
CID 115864147
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-iodophenyl)ethanone
CID 116586076
N-cyclopent-3-en-1-yl-2-(4-iodophenyl)acetamide
CID 100619155

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-2-(4-iodophenyl)ethanone?
The IUPAC name of 1-(2-adamantyl)-2-(4-iodophenyl)ethanone (CID 114974203) is 1-(2-adamantyl)-2-(4-iodophenyl)ethanone.
What is the SMILES notation for 1-(2-adamantyl)-2-(4-iodophenyl)ethanone?
The canonical SMILES for 1-(2-adamantyl)-2-(4-iodophenyl)ethanone is O=C(Cc1ccc(I)cc1)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)-2-(4-iodophenyl)ethanone?
The InChIKey is LWWCYTPORKTHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IO/c19-16-3-1-11(2-4-16)10-17(20)18-14-6-12-5-13(8-14)9-15(18)7-12/h1-4,12-15,18H,5-10H2.
What are the key properties of 1-(2-adamantyl)-2-(4-iodophenyl)ethanone?
1-(2-adamantyl)-2-(4-iodophenyl)ethanone has a molecular weight of 380.27 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-2-(4-iodophenyl)ethanone is sourced from PubChem (CID 114974203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).