4-(1-adamantyl)-2,3-difluorophenol;1-[4-(3-diethoxyphosphorylpropoxy)-2,3-difluorophenyl]adamantane

C39H51F4O5P — CID 165057433

IUPAC4-(1-adamantyl)-2,3-difluorophenol;1-[4-(3-diethoxyphosphorylpropoxy)-2,3-difluorophenyl]adamantane
SMILESCCOP(=O)(CCCOc1ccc(C23CC4CC(CC(C4)C2)C3)c(F)c1F)OCC.Oc1ccc(C23CC4CC(CC(C4)C2)C3)c(F)c1F
InChIInChI=1S/C23H33F2O4P.C16H18F2O/c1-3-28-30(26,29-4-2)9-5-8-27-20-7-6-19(21(24)22(20)25)23-13-16-10-17(14-23)12-18(11-16)15-23;17-14-12(1-2-13(19)15(14)18)16-6-9-3-10(7-16)5-11(4-9)8-16/h6-7,16-18H,3-5,8-15H2,1-2H3;1-2,9-11,19H,3-8H2
InChIKeyQQOKTWYCBLAGES-UHFFFAOYSA-N
MW706.80 g/mol
LogP10.61
Rot. Bonds11

About 4-(1-adamantyl)-2,3-difluorophenol;1-[4-(3-diethoxyphosphorylpropoxy)-2,3-difluorophenyl]adamantane

4-(1-adamantyl)-2,3-difluorophenol;1-[4-(3-diethoxyphosphorylpropoxy)-2,3-difluorophenyl]adamantane (PubChem CID 165057433) has the molecular formula C39H51F4O5P and a molecular weight of 706.80 g/mol. Its IUPAC name is 4-(1-adamantyl)-2,3-difluorophenol;1-[4-(3-diethoxyphosphorylpropoxy)-2,3-difluorophenyl]adamantane.

Molecular Properties

Compound Name4-(1-adamantyl)-2,3-difluorophenol;1-[4-(3-diethoxyphosphorylpropoxy)-2,3-difluorophenyl]adamantane
PubChem CID165057433
Molecular FormulaC39H51F4O5P
Molecular Weight706.80 g/mol
Exact Mass706.34
IUPAC Name4-(1-adamantyl)-2,3-difluorophenol;1-[4-(3-diethoxyphosphorylpropoxy)-2,3-difluorophenyl]adamantane
SMILESCCOP(=O)(CCCOc1ccc(C23CC4CC(CC(C4)C2)C3)c(F)c1F)OCC.Oc1ccc(C23CC4CC(CC(C4)C2)C3)c(F)c1F
InChIInChI=1S/C23H33F2O4P.C16H18F2O/c1-3-28-30(26,29-4-2)9-5-8-27-20-7-6-19(21(24)22(20)25)23-13-16-10-17(14-23)12-18(11-16)15-23;17-14-12(1-2-13(19)15(14)18)16-6-9-3-10(7-16)5-11(4-9)8-16/h6-7,16-18H,3-5,8-15H2,1-2H3;1-2,9-11,19H,3-8H2
InChIKeyQQOKTWYCBLAGES-UHFFFAOYSA-N
XLogP10.61
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.80
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2,3-difluorophenol;1-[4-(3-diethoxyphosphorylpropoxy)-2,3-difluorophenyl]adamantane?
The IUPAC name of 4-(1-adamantyl)-2,3-difluorophenol;1-[4-(3-diethoxyphosphorylpropoxy)-2,3-difluorophenyl]adamantane (CID 165057433) is 4-(1-adamantyl)-2,3-difluorophenol;1-[4-(3-diethoxyphosphorylpropoxy)-2,3-difluorophenyl]adamantane.
What is the SMILES notation for 4-(1-adamantyl)-2,3-difluorophenol;1-[4-(3-diethoxyphosphorylpropoxy)-2,3-difluorophenyl]adamantane?
The canonical SMILES for 4-(1-adamantyl)-2,3-difluorophenol;1-[4-(3-diethoxyphosphorylpropoxy)-2,3-difluorophenyl]adamantane is CCOP(=O)(CCCOc1ccc(C23CC4CC(CC(C4)C2)C3)c(F)c1F)OCC.Oc1ccc(C23CC4CC(CC(C4)C2)C3)c(F)c1F.
What is the InChIKey of 4-(1-adamantyl)-2,3-difluorophenol;1-[4-(3-diethoxyphosphorylpropoxy)-2,3-difluorophenyl]adamantane?
The InChIKey is QQOKTWYCBLAGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F2O4P.C16H18F2O/c1-3-28-30(26,29-4-2)9-5-8-27-20-7-6-19(21(24)22(20)25)23-13-16-10-17(14-23)12-18(11-16)15-23;17-14-12(1-2-13(19)15(14)18)16-6-9-3-10(7-16)5-11(4-9)8-16/h6-7,16-18H,3-5,8-15H2,1-2H3;1-2,9-11,19H,3-8H2.
What are the key properties of 4-(1-adamantyl)-2,3-difluorophenol;1-[4-(3-diethoxyphosphorylpropoxy)-2,3-difluorophenyl]adamantane?
4-(1-adamantyl)-2,3-difluorophenol;1-[4-(3-diethoxyphosphorylpropoxy)-2,3-difluorophenyl]adamantane has a molecular weight of 706.80 g/mol, XLogP of 10.61, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2,3-difluorophenol;1-[4-(3-diethoxyphosphorylpropoxy)-2,3-difluorophenyl]adamantane is sourced from PubChem (CID 165057433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).