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

C36H32O6 — CID 67520176

IUPAC2-[2-[3-[2-(2-carboxyphenoxy)phenyl]-1-adamantyl]phenoxy]benzoic acid
SMILESO=C(O)c1ccccc1Oc1ccccc1C12CC3CC(C1)CC(c1ccccc1Oc1ccccc1C(=O)O)(C3)C2
InChIInChI=1S/C36H32O6/c37-33(38)25-9-1-5-13-29(25)41-31-15-7-3-11-27(31)35-18-23-17-24(19-35)21-36(20-23,22-35)28-12-4-8-16-32(28)42-30-14-6-2-10-26(30)34(39)40/h1-16,23-24H,17-22H2,(H,37,38)(H,39,40)
InChIKeyKYOCTCPYKRXGLZ-UHFFFAOYSA-N
MW560.65 g/mol
LogP8.46
Rot. Bonds8

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

2-[2-[3-[2-(2-carboxyphenoxy)phenyl]-1-adamantyl]phenoxy]benzoic acid (PubChem CID 67520176) has the molecular formula C36H32O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-[2-[3-[2-(2-carboxyphenoxy)phenyl]-1-adamantyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-[2-(2-carboxyphenoxy)phenyl]-1-adamantyl]phenoxy]benzoic acid
PubChem CID67520176
Molecular FormulaC36H32O6
Molecular Weight560.65 g/mol
Exact Mass560.22
IUPAC Name2-[2-[3-[2-(2-carboxyphenoxy)phenyl]-1-adamantyl]phenoxy]benzoic acid
SMILESO=C(O)c1ccccc1Oc1ccccc1C12CC3CC(C1)CC(c1ccccc1Oc1ccccc1C(=O)O)(C3)C2
InChIInChI=1S/C36H32O6/c37-33(38)25-9-1-5-13-29(25)41-31-15-7-3-11-27(31)35-18-23-17-24(19-35)21-36(20-23,22-35)28-12-4-8-16-32(28)42-30-14-6-2-10-26(30)34(39)40/h1-16,23-24H,17-22H2,(H,37,38)(H,39,40)
InChIKeyKYOCTCPYKRXGLZ-UHFFFAOYSA-N
XLogP8.46
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[3-[2-(2-carboxyphenoxy)phenyl]-1-adamantyl]phenoxy]benzoic acid with MolForge

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Related Compounds

1-(2-phenoxyphenyl)adamantane
CID 54125777
2-(2-carboxyphenoxy)benzoic acid;ethene
CID 67642848
3-(1-adamantyl)phthalic acid
CID 141137519
2-[4-[[4-(1-adamantyl)anilino]-hydroxymethyl]phenoxy]benzoic acid
CID 155134364
2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid
CID 68804426
4-[2-[2-[2-(3,4-dicarboxyphenoxy)phenyl]-2-adamantyl]phenoxy]phthalic acid
CID 67507107
4-[2-(1-adamantyl)phenoxy]butanoic acid
CID 21425155
6-[3-(2,3,5-tricarboxyphenyl)-1-adamantyl]benzene-1,2,4-tricarboxylic acid
CID 21388913
ethenyl 2-(1-adamantyl)benzoate
CID 67204703
2-(2-adamantyl)-3-[4-[3-[3-[4-[2-(2-adamantyl)-3-carboxyphenoxy]phenyl]-1-adamantyl]-1-adamantyl]phenoxy]benzoic acid
CID 87430895
2-(2-methoxycarbonylphenoxy)benzoic acid
CID 166513979
2,6-bis(1-adamantyl)benzoic acid
CID 122626178

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(2-carboxyphenoxy)phenyl]-1-adamantyl]phenoxy]benzoic acid?
The IUPAC name of 2-[2-[3-[2-(2-carboxyphenoxy)phenyl]-1-adamantyl]phenoxy]benzoic acid (CID 67520176) is 2-[2-[3-[2-(2-carboxyphenoxy)phenyl]-1-adamantyl]phenoxy]benzoic acid.
What is the SMILES notation for 2-[2-[3-[2-(2-carboxyphenoxy)phenyl]-1-adamantyl]phenoxy]benzoic acid?
The canonical SMILES for 2-[2-[3-[2-(2-carboxyphenoxy)phenyl]-1-adamantyl]phenoxy]benzoic acid is O=C(O)c1ccccc1Oc1ccccc1C12CC3CC(C1)CC(c1ccccc1Oc1ccccc1C(=O)O)(C3)C2.
What is the InChIKey of 2-[2-[3-[2-(2-carboxyphenoxy)phenyl]-1-adamantyl]phenoxy]benzoic acid?
The InChIKey is KYOCTCPYKRXGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32O6/c37-33(38)25-9-1-5-13-29(25)41-31-15-7-3-11-27(31)35-18-23-17-24(19-35)21-36(20-23,22-35)28-12-4-8-16-32(28)42-30-14-6-2-10-26(30)34(39)40/h1-16,23-24H,17-22H2,(H,37,38)(H,39,40).
What are the key properties of 2-[2-[3-[2-(2-carboxyphenoxy)phenyl]-1-adamantyl]phenoxy]benzoic acid?
2-[2-[3-[2-(2-carboxyphenoxy)phenyl]-1-adamantyl]phenoxy]benzoic acid has a molecular weight of 560.65 g/mol, XLogP of 8.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(2-carboxyphenoxy)phenyl]-1-adamantyl]phenoxy]benzoic acid is sourced from PubChem (CID 67520176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).