3-[[1-[2-(1-adamantyl)-1-adamantyl]-2-(3-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid

C44H52O6 — CID 141166927

IUPAC3-[[1-[2-(1-adamantyl)-1-adamantyl]-2-(3-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid
SMILESO=C(O)c1cccc(OC2(Oc3cccc(C(=O)O)c3)C3CC4CC(C3)CC2(C23CC5CC(CC(C5)C2C25CC6CC(CC(C6)C2)C5)C3)C4)c1
InChIInChI=1S/C44H52O6/c45-39(46)32-3-1-5-36(16-32)49-44(50-37-6-2-4-33(17-37)40(47)48)35-14-30-11-31(15-35)24-43(44,23-30)42-21-28-10-29(22-42)13-34(12-28)38(42)41-18-25-7-26(19-41)9-27(8-25)20-41/h1-6,16-17,25-31,34-35,38H,7-15,18-24H2,(H,45,46)(H,47,48)
InChIKeySGHNTSNBKHTXIL-UHFFFAOYSA-N
MW676.89 g/mol
LogP9.72
Rot. Bonds8

About 3-[[1-[2-(1-adamantyl)-1-adamantyl]-2-(3-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid

3-[[1-[2-(1-adamantyl)-1-adamantyl]-2-(3-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid (PubChem CID 141166927) has the molecular formula C44H52O6 and a molecular weight of 676.89 g/mol. Its IUPAC name is 3-[[1-[2-(1-adamantyl)-1-adamantyl]-2-(3-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid.

Molecular Properties

Compound Name3-[[1-[2-(1-adamantyl)-1-adamantyl]-2-(3-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid
PubChem CID141166927
Molecular FormulaC44H52O6
Molecular Weight676.89 g/mol
Exact Mass676.38
IUPAC Name3-[[1-[2-(1-adamantyl)-1-adamantyl]-2-(3-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid
SMILESO=C(O)c1cccc(OC2(Oc3cccc(C(=O)O)c3)C3CC4CC(C3)CC2(C23CC5CC(CC(C5)C2C25CC6CC(CC(C6)C2)C5)C3)C4)c1
InChIInChI=1S/C44H52O6/c45-39(46)32-3-1-5-36(16-32)49-44(50-37-6-2-4-33(17-37)40(47)48)35-14-30-11-31(15-35)24-43(44,23-30)42-21-28-10-29(22-42)13-34(12-28)38(42)41-18-25-7-26(19-41)9-27(8-25)20-41/h1-6,16-17,25-31,34-35,38H,7-15,18-24H2,(H,45,46)(H,47,48)
InChIKeySGHNTSNBKHTXIL-UHFFFAOYSA-N
XLogP9.72
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.89
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(1-adamantyl)-1-adamantyl]-2-(3-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid?
The IUPAC name of 3-[[1-[2-(1-adamantyl)-1-adamantyl]-2-(3-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid (CID 141166927) is 3-[[1-[2-(1-adamantyl)-1-adamantyl]-2-(3-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid.
What is the SMILES notation for 3-[[1-[2-(1-adamantyl)-1-adamantyl]-2-(3-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid?
The canonical SMILES for 3-[[1-[2-(1-adamantyl)-1-adamantyl]-2-(3-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid is O=C(O)c1cccc(OC2(Oc3cccc(C(=O)O)c3)C3CC4CC(C3)CC2(C23CC5CC(CC(C5)C2C25CC6CC(CC(C6)C2)C5)C3)C4)c1.
What is the InChIKey of 3-[[1-[2-(1-adamantyl)-1-adamantyl]-2-(3-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid?
The InChIKey is SGHNTSNBKHTXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52O6/c45-39(46)32-3-1-5-36(16-32)49-44(50-37-6-2-4-33(17-37)40(47)48)35-14-30-11-31(15-35)24-43(44,23-30)42-21-28-10-29(22-42)13-34(12-28)38(42)41-18-25-7-26(19-41)9-27(8-25)20-41/h1-6,16-17,25-31,34-35,38H,7-15,18-24H2,(H,45,46)(H,47,48).
What are the key properties of 3-[[1-[2-(1-adamantyl)-1-adamantyl]-2-(3-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid?
3-[[1-[2-(1-adamantyl)-1-adamantyl]-2-(3-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid has a molecular weight of 676.89 g/mol, XLogP of 9.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(1-adamantyl)-1-adamantyl]-2-(3-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid is sourced from PubChem (CID 141166927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).