2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]phenoxy]acetic acid

C26H28ClNO4 — CID 11669656

IUPAC2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1-c1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H28ClNO4/c27-22-6-5-19(20-3-1-2-4-23(20)32-14-24(29)30)10-21(22)25(31)28-15-26-11-16-7-17(12-26)9-18(8-16)13-26/h1-6,10,16-18H,7-9,11-15H2,(H,28,31)(H,29,30)
InChIKeyNWUQBTNHQJCLIO-UHFFFAOYSA-N
MW453.97 g/mol
LogP5.42
Rot. Bonds7

About 2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]phenoxy]acetic acid

2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]phenoxy]acetic acid (PubChem CID 11669656) has the molecular formula C26H28ClNO4 and a molecular weight of 453.97 g/mol. Its IUPAC name is 2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]phenoxy]acetic acid
PubChem CID11669656
Molecular FormulaC26H28ClNO4
Molecular Weight453.97 g/mol
Exact Mass453.17
IUPAC Name2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1-c1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H28ClNO4/c27-22-6-5-19(20-3-1-2-4-23(20)32-14-24(29)30)10-21(22)25(31)28-15-26-11-16-7-17(12-26)9-18(8-16)13-26/h1-6,10,16-18H,7-9,11-15H2,(H,28,31)(H,29,30)
InChIKeyNWUQBTNHQJCLIO-UHFFFAOYSA-N
XLogP5.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]phenoxy]acetic acid (CID 11669656) is 2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]phenoxy]acetic acid is O=C(O)COc1ccccc1-c1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]phenoxy]acetic acid?
The InChIKey is NWUQBTNHQJCLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO4/c27-22-6-5-19(20-3-1-2-4-23(20)32-14-24(29)30)10-21(22)25(31)28-15-26-11-16-7-17(12-26)9-18(8-16)13-26/h1-6,10,16-18H,7-9,11-15H2,(H,28,31)(H,29,30).
What are the key properties of 2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]phenoxy]acetic acid?
2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]phenoxy]acetic acid has a molecular weight of 453.97 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]phenoxy]acetic acid is sourced from PubChem (CID 11669656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).