2-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenoxy]acetic acid

C24H25ClO4 — CID 53260732

IUPAC2-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1
InChIInChI=1S/C24H25ClO4/c25-21-9-18(29-13-23(27)28)2-3-19(21)17-1-4-22(26)20(8-17)24-10-14-5-15(11-24)7-16(6-14)12-24/h1-4,8-9,14-16,26H,5-7,10-13H2,(H,27,28)
InChIKeyQEODQZMDGLVHEF-UHFFFAOYSA-N
MW412.91 g/mol
LogP5.64
Rot. Bonds5

About 2-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenoxy]acetic acid

2-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenoxy]acetic acid (PubChem CID 53260732) has the molecular formula C24H25ClO4 and a molecular weight of 412.91 g/mol. Its IUPAC name is 2-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenoxy]acetic acid
PubChem CID53260732
Molecular FormulaC24H25ClO4
Molecular Weight412.91 g/mol
Exact Mass412.14
IUPAC Name2-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1
InChIInChI=1S/C24H25ClO4/c25-21-9-18(29-13-23(27)28)2-3-19(21)17-1-4-22(26)20(8-17)24-10-14-5-15(11-24)7-16(6-14)12-24/h1-4,8-9,14-16,26H,5-7,10-13H2,(H,27,28)
InChIKeyQEODQZMDGLVHEF-UHFFFAOYSA-N
XLogP5.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.91
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenoxy]acetic acid?
The IUPAC name of 2-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenoxy]acetic acid (CID 53260732) is 2-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenoxy]acetic acid is O=C(O)COc1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1.
What is the InChIKey of 2-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenoxy]acetic acid?
The InChIKey is QEODQZMDGLVHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClO4/c25-21-9-18(29-13-23(27)28)2-3-19(21)17-1-4-22(26)20(8-17)24-10-14-5-15(11-24)7-16(6-14)12-24/h1-4,8-9,14-16,26H,5-7,10-13H2,(H,27,28).
What are the key properties of 2-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenoxy]acetic acid?
2-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenoxy]acetic acid has a molecular weight of 412.91 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenoxy]acetic acid is sourced from PubChem (CID 53260732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).