1-(2-adamantyl)-2-(2,4-dichlorophenyl)ethanone

C18H20Cl2O — CID 114967204

IUPAC1-(2-adamantyl)-2-(2,4-dichlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1Cl)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H20Cl2O/c19-15-2-1-12(16(20)9-15)8-17(21)18-13-4-10-3-11(6-13)7-14(18)5-10/h1-2,9-11,13-14,18H,3-8H2
InChIKeyVMTNEEYUDZQHOD-UHFFFAOYSA-N
MW323.26 g/mol
LogP5.18
Rot. Bonds3

About 1-(2-adamantyl)-2-(2,4-dichlorophenyl)ethanone

1-(2-adamantyl)-2-(2,4-dichlorophenyl)ethanone (PubChem CID 114967204) has the molecular formula C18H20Cl2O and a molecular weight of 323.26 g/mol. Its IUPAC name is 1-(2-adamantyl)-2-(2,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-(2-adamantyl)-2-(2,4-dichlorophenyl)ethanone
PubChem CID114967204
Molecular FormulaC18H20Cl2O
Molecular Weight323.26 g/mol
Exact Mass322.09
IUPAC Name1-(2-adamantyl)-2-(2,4-dichlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1Cl)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H20Cl2O/c19-15-2-1-12(16(20)9-15)8-17(21)18-13-4-10-3-11(6-13)7-14(18)5-10/h1-2,9-11,13-14,18H,3-8H2
InChIKeyVMTNEEYUDZQHOD-UHFFFAOYSA-N
XLogP5.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.26
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2,4-dichlorophenyl)-1-(3-tricyclo[3.2.1.02,4]octanyl)ethanone
CID 114097294
2-(2,4-dichlorophenyl)-1-(2-phenylcyclopropyl)ethanone
CID 116516992
2-adamantyl-[(2,4-dichlorophenyl)methyl]azanium
CID 7311417
1-(4-aminocyclohexyl)-2-(2,4-dichlorophenyl)ethanone
CID 116557220
(2,4-dichlorophenyl)methyl adamantane-1-carboxylate
CID 4285258
2-(2,4-dichlorophenyl)-1-(thiolan-2-yl)ethanone
CID 80621705
2-(2,4-dichlorophenyl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 105088329
2-(2,4-dichlorophenyl)-1-(thiolan-3-yl)ethanone
CID 105088261
1-(azepan-2-yl)-2-(2,4-dichlorophenyl)ethanone
CID 116582482
2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 113289654
2-(2,4-dichlorophenyl)-1-thiomorpholin-3-ylethanone
CID 116609447
1-(2,4-dichlorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 103543640

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-2-(2,4-dichlorophenyl)ethanone?
The IUPAC name of 1-(2-adamantyl)-2-(2,4-dichlorophenyl)ethanone (CID 114967204) is 1-(2-adamantyl)-2-(2,4-dichlorophenyl)ethanone.
What is the SMILES notation for 1-(2-adamantyl)-2-(2,4-dichlorophenyl)ethanone?
The canonical SMILES for 1-(2-adamantyl)-2-(2,4-dichlorophenyl)ethanone is O=C(Cc1ccc(Cl)cc1Cl)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)-2-(2,4-dichlorophenyl)ethanone?
The InChIKey is VMTNEEYUDZQHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2O/c19-15-2-1-12(16(20)9-15)8-17(21)18-13-4-10-3-11(6-13)7-14(18)5-10/h1-2,9-11,13-14,18H,3-8H2.
What are the key properties of 1-(2-adamantyl)-2-(2,4-dichlorophenyl)ethanone?
1-(2-adamantyl)-2-(2,4-dichlorophenyl)ethanone has a molecular weight of 323.26 g/mol, XLogP of 5.18, 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-(2,4-dichlorophenyl)ethanone is sourced from PubChem (CID 114967204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).