4-[2-[2-[2-(3,4-dicarboxyphenoxy)phenyl]-2-adamantyl]phenoxy]phthalic acid

C38H32O10 — CID 67507107

IUPAC4-[2-[2-[2-(3,4-dicarboxyphenoxy)phenyl]-2-adamantyl]phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2ccccc2C2(c3ccccc3Oc3ccc(C(=O)O)c(C(=O)O)c3)C3CC4CC(C3)CC2C4)cc1C(=O)O
InChIInChI=1S/C38H32O10/c39-34(40)26-11-9-24(18-28(26)36(43)44)47-32-7-3-1-5-30(32)38(22-14-20-13-21(16-22)17-23(38)15-20)31-6-2-4-8-33(31)48-25-10-12-27(35(41)42)29(19-25)37(45)46/h1-12,18-23H,13-17H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyKXQMECRWSUCVDJ-UHFFFAOYSA-N
MW648.66 g/mol
LogP7.81
Rot. Bonds10

About 4-[2-[2-[2-(3,4-dicarboxyphenoxy)phenyl]-2-adamantyl]phenoxy]phthalic acid

4-[2-[2-[2-(3,4-dicarboxyphenoxy)phenyl]-2-adamantyl]phenoxy]phthalic acid (PubChem CID 67507107) has the molecular formula C38H32O10 and a molecular weight of 648.66 g/mol. Its IUPAC name is 4-[2-[2-[2-(3,4-dicarboxyphenoxy)phenyl]-2-adamantyl]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[2-[2-[2-(3,4-dicarboxyphenoxy)phenyl]-2-adamantyl]phenoxy]phthalic acid
PubChem CID67507107
Molecular FormulaC38H32O10
Molecular Weight648.66 g/mol
Exact Mass648.20
IUPAC Name4-[2-[2-[2-(3,4-dicarboxyphenoxy)phenyl]-2-adamantyl]phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2ccccc2C2(c3ccccc3Oc3ccc(C(=O)O)c(C(=O)O)c3)C3CC4CC(C3)CC2C4)cc1C(=O)O
InChIInChI=1S/C38H32O10/c39-34(40)26-11-9-24(18-28(26)36(43)44)47-32-7-3-1-5-30(32)38(22-14-20-13-21(16-22)17-23(38)15-20)31-6-2-4-8-33(31)48-25-10-12-27(35(41)42)29(19-25)37(45)46/h1-12,18-23H,13-17H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyKXQMECRWSUCVDJ-UHFFFAOYSA-N
XLogP7.81
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.66
LogP ≤ 57.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(3,4-dicarboxyphenoxy)phenyl]-2-adamantyl]phenoxy]phthalic acid?
The IUPAC name of 4-[2-[2-[2-(3,4-dicarboxyphenoxy)phenyl]-2-adamantyl]phenoxy]phthalic acid (CID 67507107) is 4-[2-[2-[2-(3,4-dicarboxyphenoxy)phenyl]-2-adamantyl]phenoxy]phthalic acid.
What is the SMILES notation for 4-[2-[2-[2-(3,4-dicarboxyphenoxy)phenyl]-2-adamantyl]phenoxy]phthalic acid?
The canonical SMILES for 4-[2-[2-[2-(3,4-dicarboxyphenoxy)phenyl]-2-adamantyl]phenoxy]phthalic acid is O=C(O)c1ccc(Oc2ccccc2C2(c3ccccc3Oc3ccc(C(=O)O)c(C(=O)O)c3)C3CC4CC(C3)CC2C4)cc1C(=O)O.
What is the InChIKey of 4-[2-[2-[2-(3,4-dicarboxyphenoxy)phenyl]-2-adamantyl]phenoxy]phthalic acid?
The InChIKey is KXQMECRWSUCVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32O10/c39-34(40)26-11-9-24(18-28(26)36(43)44)47-32-7-3-1-5-30(32)38(22-14-20-13-21(16-22)17-23(38)15-20)31-6-2-4-8-33(31)48-25-10-12-27(35(41)42)29(19-25)37(45)46/h1-12,18-23H,13-17H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46).
What are the key properties of 4-[2-[2-[2-(3,4-dicarboxyphenoxy)phenyl]-2-adamantyl]phenoxy]phthalic acid?
4-[2-[2-[2-(3,4-dicarboxyphenoxy)phenyl]-2-adamantyl]phenoxy]phthalic acid has a molecular weight of 648.66 g/mol, XLogP of 7.81, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-(3,4-dicarboxyphenoxy)phenyl]-2-adamantyl]phenoxy]phthalic acid is sourced from PubChem (CID 67507107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).