2-(5-chloro-2-dibenzo-p-dioxin-2-ylphenyl)adamantan-2-ol

C28H25ClO3 — CID 168834633

IUPAC2-(5-chloro-2-dibenzo-p-dioxin-2-ylphenyl)adamantan-2-ol
SMILESOC1(c2cc(Cl)ccc2-c2ccc3c(c2)Oc2ccccc2O3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H25ClO3/c29-21-6-7-22(18-5-8-26-27(14-18)32-25-4-2-1-3-24(25)31-26)23(15-21)28(30)19-10-16-9-17(12-19)13-20(28)11-16/h1-8,14-17,19-20,30H,9-13H2
InChIKeyRMKKQJJCBQUORH-UHFFFAOYSA-N
MW444.96 g/mol
LogP7.55
Rot. Bonds2

About 2-(5-chloro-2-dibenzo-p-dioxin-2-ylphenyl)adamantan-2-ol

2-(5-chloro-2-dibenzo-p-dioxin-2-ylphenyl)adamantan-2-ol (PubChem CID 168834633) has the molecular formula C28H25ClO3 and a molecular weight of 444.96 g/mol. Its IUPAC name is 2-(5-chloro-2-dibenzo-p-dioxin-2-ylphenyl)adamantan-2-ol.

Molecular Properties

Compound Name2-(5-chloro-2-dibenzo-p-dioxin-2-ylphenyl)adamantan-2-ol
PubChem CID168834633
Molecular FormulaC28H25ClO3
Molecular Weight444.96 g/mol
Exact Mass444.15
IUPAC Name2-(5-chloro-2-dibenzo-p-dioxin-2-ylphenyl)adamantan-2-ol
SMILESOC1(c2cc(Cl)ccc2-c2ccc3c(c2)Oc2ccccc2O3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H25ClO3/c29-21-6-7-22(18-5-8-26-27(14-18)32-25-4-2-1-3-24(25)31-26)23(15-21)28(30)19-10-16-9-17(12-19)13-20(28)11-16/h1-8,14-17,19-20,30H,9-13H2
InChIKeyRMKKQJJCBQUORH-UHFFFAOYSA-N
XLogP7.55
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-chloro-2-(2-phenylphenyl)phenyl]adamantan-2-ol
CID 170085474
2-[4-chloro-2-(5,5-dimethyldibenzothiophen-3-yl)phenyl]adamantan-2-ol
CID 170006689
2'-chloro-7'-phenylspiro[adamantane-2,9'-fluorene]
CID 169099363
2-[2-(6-chlorodibenzofuran-2-yl)phenyl]adamantan-2-ol
CID 168834694
2-(5-chloro-2-phenylphenyl)-7-methylbicyclo[3.3.1]nonan-2-ol
CID 164819418
9-(7'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)carbazole
CID 156578319
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,9'-xanthene]-3'-ylnaphthalen-1-yl)-1,3,5-triazine
CID 166017792
2-(2-methylphenyl)adamantan-2-ol
CID 14198294
9,9-diphenyl-2-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)xanthene
CID 170031956
2-chloro-9H-xanthen-9-ol
CID 12734111
2'-chloro-1,3-dideuteriospiro[adamantane-2,9'-fluorene]
CID 176825160
4-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170031170

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-dibenzo-p-dioxin-2-ylphenyl)adamantan-2-ol?
The IUPAC name of 2-(5-chloro-2-dibenzo-p-dioxin-2-ylphenyl)adamantan-2-ol (CID 168834633) is 2-(5-chloro-2-dibenzo-p-dioxin-2-ylphenyl)adamantan-2-ol.
What is the SMILES notation for 2-(5-chloro-2-dibenzo-p-dioxin-2-ylphenyl)adamantan-2-ol?
The canonical SMILES for 2-(5-chloro-2-dibenzo-p-dioxin-2-ylphenyl)adamantan-2-ol is OC1(c2cc(Cl)ccc2-c2ccc3c(c2)Oc2ccccc2O3)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(5-chloro-2-dibenzo-p-dioxin-2-ylphenyl)adamantan-2-ol?
The InChIKey is RMKKQJJCBQUORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClO3/c29-21-6-7-22(18-5-8-26-27(14-18)32-25-4-2-1-3-24(25)31-26)23(15-21)28(30)19-10-16-9-17(12-19)13-20(28)11-16/h1-8,14-17,19-20,30H,9-13H2.
What are the key properties of 2-(5-chloro-2-dibenzo-p-dioxin-2-ylphenyl)adamantan-2-ol?
2-(5-chloro-2-dibenzo-p-dioxin-2-ylphenyl)adamantan-2-ol has a molecular weight of 444.96 g/mol, XLogP of 7.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-dibenzo-p-dioxin-2-ylphenyl)adamantan-2-ol is sourced from PubChem (CID 168834633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).