3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoic acid

C25H27NO4 — CID 5124065

IUPAC3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoic acid
SMILESO=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C25H27NO4/c27-23(26-21-3-1-2-19(11-21)24(28)29)15-30-22-6-4-20(5-7-22)25-12-16-8-17(13-25)10-18(9-16)14-25/h1-7,11,16-18H,8-10,12-15H2,(H,26,27)(H,28,29)
InChIKeyLLPHJJUTLVBKGR-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.87
Rot. Bonds6

About 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoic acid

3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoic acid (PubChem CID 5124065) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoic acid
PubChem CID5124065
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoic acid
SMILESO=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C25H27NO4/c27-23(26-21-3-1-2-19(11-21)24(28)29)15-30-22-6-4-20(5-7-22)25-12-16-8-17(13-25)10-18(9-16)14-25/h1-7,11,16-18H,8-10,12-15H2,(H,26,27)(H,28,29)
InChIKeyLLPHJJUTLVBKGR-UHFFFAOYSA-N
XLogP4.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoic acid (CID 5124065) is 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoic acid is O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoic acid?
The InChIKey is LLPHJJUTLVBKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c27-23(26-21-3-1-2-19(11-21)24(28)29)15-30-22-6-4-20(5-7-22)25-12-16-8-17(13-25)10-18(9-16)14-25/h1-7,11,16-18H,8-10,12-15H2,(H,26,27)(H,28,29).
What are the key properties of 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoic acid?
3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoic acid has a molecular weight of 405.49 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoic acid is sourced from PubChem (CID 5124065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).