[3-[4-(4-hydroxy-3-iodo-5-methylphenoxy)phenoxy]carbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate

C28H29F2IO7 — CID 165003741

IUPAC[3-[4-(4-hydroxy-3-iodo-5-methylphenoxy)phenoxy]carbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCc1cc(Oc2ccc(OC(=O)OC34CC5CC(CC(COC(=O)C(C)(F)F)(C5)C3)C4)cc2)cc(I)c1O
InChIInChI=1S/C28H29F2IO7/c1-16-7-21(9-22(31)23(16)32)36-19-3-5-20(6-4-19)37-25(34)38-28-12-17-8-18(13-28)11-27(10-17,14-28)15-35-24(33)26(2,29)30/h3-7,9,17-18,32H,8,10-15H2,1-2H3
InChIKeyQKCDPMNDAUWMSR-UHFFFAOYSA-N
MW642.43 g/mol
LogP7.15
Rot. Bonds7

About [3-[4-(4-hydroxy-3-iodo-5-methylphenoxy)phenoxy]carbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate

[3-[4-(4-hydroxy-3-iodo-5-methylphenoxy)phenoxy]carbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate (PubChem CID 165003741) has the molecular formula C28H29F2IO7 and a molecular weight of 642.43 g/mol. Its IUPAC name is [3-[4-(4-hydroxy-3-iodo-5-methylphenoxy)phenoxy]carbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name[3-[4-(4-hydroxy-3-iodo-5-methylphenoxy)phenoxy]carbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate
PubChem CID165003741
Molecular FormulaC28H29F2IO7
Molecular Weight642.43 g/mol
Exact Mass642.09
IUPAC Name[3-[4-(4-hydroxy-3-iodo-5-methylphenoxy)phenoxy]carbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCc1cc(Oc2ccc(OC(=O)OC34CC5CC(CC(COC(=O)C(C)(F)F)(C5)C3)C4)cc2)cc(I)c1O
InChIInChI=1S/C28H29F2IO7/c1-16-7-21(9-22(31)23(16)32)36-19-3-5-20(6-4-19)37-25(34)38-28-12-17-8-18(13-28)11-27(10-17,14-28)15-35-24(33)26(2,29)30/h3-7,9,17-18,32H,8,10-15H2,1-2H3
InChIKeyQKCDPMNDAUWMSR-UHFFFAOYSA-N
XLogP7.15
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.43
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate
CID 89088258
[3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate
CID 58571492
[3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate
CID 71232332
[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate
CID 70661109
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
CID 91042953
1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88879176
1-adamantylmethyl 2,2-difluoropropanoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl) 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris(triphenylsulfanium);bis(tris(4-methylphenyl)sulfanium)
CID 159720488
[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate
CID 88869779
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] pentacyclo[7.4.1.14,12.02,7.06,11]pentadecane-4-carboxylate
CID 71233018
1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
CID 157198823
2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate
CID 157260819

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-hydroxy-3-iodo-5-methylphenoxy)phenoxy]carbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate?
The IUPAC name of [3-[4-(4-hydroxy-3-iodo-5-methylphenoxy)phenoxy]carbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate (CID 165003741) is [3-[4-(4-hydroxy-3-iodo-5-methylphenoxy)phenoxy]carbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate.
What is the SMILES notation for [3-[4-(4-hydroxy-3-iodo-5-methylphenoxy)phenoxy]carbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate?
The canonical SMILES for [3-[4-(4-hydroxy-3-iodo-5-methylphenoxy)phenoxy]carbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate is Cc1cc(Oc2ccc(OC(=O)OC34CC5CC(CC(COC(=O)C(C)(F)F)(C5)C3)C4)cc2)cc(I)c1O.
What is the InChIKey of [3-[4-(4-hydroxy-3-iodo-5-methylphenoxy)phenoxy]carbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate?
The InChIKey is QKCDPMNDAUWMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2IO7/c1-16-7-21(9-22(31)23(16)32)36-19-3-5-20(6-4-19)37-25(34)38-28-12-17-8-18(13-28)11-27(10-17,14-28)15-35-24(33)26(2,29)30/h3-7,9,17-18,32H,8,10-15H2,1-2H3.
What are the key properties of [3-[4-(4-hydroxy-3-iodo-5-methylphenoxy)phenoxy]carbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate?
[3-[4-(4-hydroxy-3-iodo-5-methylphenoxy)phenoxy]carbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate has a molecular weight of 642.43 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-hydroxy-3-iodo-5-methylphenoxy)phenoxy]carbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate is sourced from PubChem (CID 165003741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).