4-[[1-(1-adamantyl)-2-(4-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid

C34H38O6 — CID 67520649

IUPAC4-[[1-(1-adamantyl)-2-(4-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid
SMILESO=C(O)c1ccc(OC2(Oc3ccc(C(=O)O)cc3)C3CC4CC(C3)CC2(C23CC5CC(CC(C5)C2)C3)C4)cc1
InChIInChI=1S/C34H38O6/c35-30(36)25-1-5-28(6-2-25)39-34(40-29-7-3-26(4-8-29)31(37)38)27-13-23-12-24(14-27)19-33(34,18-23)32-15-20-9-21(16-32)11-22(10-20)17-32/h1-8,20-24,27H,9-19H2,(H,35,36)(H,37,38)
InChIKeyISKJAJXDJQEHKJ-UHFFFAOYSA-N
MW542.67 g/mol
LogP7.28
Rot. Bonds7

About 4-[[1-(1-adamantyl)-2-(4-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid

4-[[1-(1-adamantyl)-2-(4-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid (PubChem CID 67520649) has the molecular formula C34H38O6 and a molecular weight of 542.67 g/mol. Its IUPAC name is 4-[[1-(1-adamantyl)-2-(4-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[1-(1-adamantyl)-2-(4-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid
PubChem CID67520649
Molecular FormulaC34H38O6
Molecular Weight542.67 g/mol
Exact Mass542.27
IUPAC Name4-[[1-(1-adamantyl)-2-(4-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid
SMILESO=C(O)c1ccc(OC2(Oc3ccc(C(=O)O)cc3)C3CC4CC(C3)CC2(C23CC5CC(CC(C5)C2)C3)C4)cc1
InChIInChI=1S/C34H38O6/c35-30(36)25-1-5-28(6-2-25)39-34(40-29-7-3-26(4-8-29)31(37)38)27-13-23-12-24(14-27)19-33(34,18-23)32-15-20-9-21(16-32)11-22(10-20)17-32/h1-8,20-24,27H,9-19H2,(H,35,36)(H,37,38)
InChIKeyISKJAJXDJQEHKJ-UHFFFAOYSA-N
XLogP7.28
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 57.28
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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Related Compounds

4-[[1-(1-adamantyl)-2-(3-amino-4-hydroxyphenoxy)-2-adamantyl]oxy]-2-aminophenol
CID 67506275
3-[[1-[2-(1-adamantyl)-1-adamantyl]-2-(3-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid
CID 141166927
4-(adamantane-2-carbonyloxy)benzoic acid
CID 90679188
4-[[4-(1-adamantylmethoxy)phenyl]-hydroxymethyl]benzoic acid
CID 67894611
4-[[2-(3,4-dicarboxyphenoxy)-2-adamantyl]oxy]phthalic acid
CID 67507253
4-[[2-(1-adamantyl)-4-methoxyphenyl]-hydroxymethyl]benzoic acid
CID 54535599
bismuthane;terephthalic acid
CID 173299583
4-(1-methylcyclopentyl)oxybenzoic acid
CID 117045761
4-[2-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenol;terephthalic acid
CID 67828856
4-[[1-(adamantane-1-carbonyl)piperidin-4-yl]methoxy]benzoic acid
CID 24771373
4-[3-(1-adamantyl)-4-prop-2-enylbenzoyl]oxybenzoic acid
CID 67832924
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1-adamantyl)-2-(4-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid?
The IUPAC name of 4-[[1-(1-adamantyl)-2-(4-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid (CID 67520649) is 4-[[1-(1-adamantyl)-2-(4-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid.
What is the SMILES notation for 4-[[1-(1-adamantyl)-2-(4-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid?
The canonical SMILES for 4-[[1-(1-adamantyl)-2-(4-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid is O=C(O)c1ccc(OC2(Oc3ccc(C(=O)O)cc3)C3CC4CC(C3)CC2(C23CC5CC(CC(C5)C2)C3)C4)cc1.
What is the InChIKey of 4-[[1-(1-adamantyl)-2-(4-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid?
The InChIKey is ISKJAJXDJQEHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O6/c35-30(36)25-1-5-28(6-2-25)39-34(40-29-7-3-26(4-8-29)31(37)38)27-13-23-12-24(14-27)19-33(34,18-23)32-15-20-9-21(16-32)11-22(10-20)17-32/h1-8,20-24,27H,9-19H2,(H,35,36)(H,37,38).
What are the key properties of 4-[[1-(1-adamantyl)-2-(4-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid?
4-[[1-(1-adamantyl)-2-(4-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid has a molecular weight of 542.67 g/mol, XLogP of 7.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1-adamantyl)-2-(4-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid is sourced from PubChem (CID 67520649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).