4-[2,4-bis(1-adamantyl)-5-(3,4-dicarboxyphenoxy)phenoxy]phthalic acid

C42H42O10 — CID 67506832

IUPAC4-[2,4-bis(1-adamantyl)-5-(3,4-dicarboxyphenoxy)phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2cc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c(C34CC5CC(CC(C5)C3)C4)cc2C23CC4CC(CC(C4)C2)C3)cc1C(=O)O
InChIInChI=1S/C42H42O10/c43-37(44)29-3-1-27(11-31(29)39(47)48)51-35-14-36(52-28-2-4-30(38(45)46)32(12-28)40(49)50)34(42-18-24-8-25(19-42)10-26(9-24)20-42)13-33(35)41-15-21-5-22(16-41)7-23(6-21)17-41/h1-4,11-14,21-26H,5-10,15-20H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyPFZPMZCOQOOMKA-UHFFFAOYSA-N
MW706.79 g/mol
LogP9.00
Rot. Bonds10

About 4-[2,4-bis(1-adamantyl)-5-(3,4-dicarboxyphenoxy)phenoxy]phthalic acid

4-[2,4-bis(1-adamantyl)-5-(3,4-dicarboxyphenoxy)phenoxy]phthalic acid (PubChem CID 67506832) has the molecular formula C42H42O10 and a molecular weight of 706.79 g/mol. Its IUPAC name is 4-[2,4-bis(1-adamantyl)-5-(3,4-dicarboxyphenoxy)phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[2,4-bis(1-adamantyl)-5-(3,4-dicarboxyphenoxy)phenoxy]phthalic acid
PubChem CID67506832
Molecular FormulaC42H42O10
Molecular Weight706.79 g/mol
Exact Mass706.28
IUPAC Name4-[2,4-bis(1-adamantyl)-5-(3,4-dicarboxyphenoxy)phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2cc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c(C34CC5CC(CC(C5)C3)C4)cc2C23CC4CC(CC(C4)C2)C3)cc1C(=O)O
InChIInChI=1S/C42H42O10/c43-37(44)29-3-1-27(11-31(29)39(47)48)51-35-14-36(52-28-2-4-30(38(45)46)32(12-28)40(49)50)34(42-18-24-8-25(19-42)10-26(9-24)20-42)13-33(35)41-15-21-5-22(16-41)7-23(6-21)17-41/h1-4,11-14,21-26H,5-10,15-20H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyPFZPMZCOQOOMKA-UHFFFAOYSA-N
XLogP9.00
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.79
LogP ≤ 59.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(1-adamantyl)-2-[5-(1-adamantyl)-2-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid
CID 67506666
4-[4-[2,7-bis(1-adamantyl)-9-[4-(3,4-dicarboxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phthalic acid
CID 87425447
4-[2-[2-[2-(3,4-dicarboxyphenoxy)phenyl]-2-adamantyl]phenoxy]phthalic acid
CID 67507107
1-[5-(1-adamantyl)-2,4-bis(4-nitrophenoxy)phenyl]adamantane
CID 86623821
4-(1-adamantyl)-2,3-dihydroxybenzoic acid
CID 122509295
4-[[2-(3,4-dicarboxyphenoxy)-2-adamantyl]oxy]phthalic acid
CID 67507253
4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-fluorobenzoic acid
CID 10224185
2-[4-[4-(1-adamantyl)-3-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 101072349
4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid
CID 122207296
4-[2-[3-(1-adamantyl)-4-methoxyphenyl]-2-hydroxyethoxy]-2-hydroxybenzoic acid
CID 10225137
3-(1-adamantyl)phthalic acid
CID 141137519
1-(2-phenoxyphenyl)adamantane
CID 54125777

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(1-adamantyl)-5-(3,4-dicarboxyphenoxy)phenoxy]phthalic acid?
The IUPAC name of 4-[2,4-bis(1-adamantyl)-5-(3,4-dicarboxyphenoxy)phenoxy]phthalic acid (CID 67506832) is 4-[2,4-bis(1-adamantyl)-5-(3,4-dicarboxyphenoxy)phenoxy]phthalic acid.
What is the SMILES notation for 4-[2,4-bis(1-adamantyl)-5-(3,4-dicarboxyphenoxy)phenoxy]phthalic acid?
The canonical SMILES for 4-[2,4-bis(1-adamantyl)-5-(3,4-dicarboxyphenoxy)phenoxy]phthalic acid is O=C(O)c1ccc(Oc2cc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c(C34CC5CC(CC(C5)C3)C4)cc2C23CC4CC(CC(C4)C2)C3)cc1C(=O)O.
What is the InChIKey of 4-[2,4-bis(1-adamantyl)-5-(3,4-dicarboxyphenoxy)phenoxy]phthalic acid?
The InChIKey is PFZPMZCOQOOMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42O10/c43-37(44)29-3-1-27(11-31(29)39(47)48)51-35-14-36(52-28-2-4-30(38(45)46)32(12-28)40(49)50)34(42-18-24-8-25(19-42)10-26(9-24)20-42)13-33(35)41-15-21-5-22(16-41)7-23(6-21)17-41/h1-4,11-14,21-26H,5-10,15-20H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 4-[2,4-bis(1-adamantyl)-5-(3,4-dicarboxyphenoxy)phenoxy]phthalic acid?
4-[2,4-bis(1-adamantyl)-5-(3,4-dicarboxyphenoxy)phenoxy]phthalic acid has a molecular weight of 706.79 g/mol, XLogP of 9.00, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis(1-adamantyl)-5-(3,4-dicarboxyphenoxy)phenoxy]phthalic acid is sourced from PubChem (CID 67506832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).