3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoic acid

C26H27NO4 — CID 56967367

IUPAC3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C26H27NO4/c28-24(27-22-3-1-2-20(13-22)25(29)30)8-9-31-23-6-4-21(5-7-23)26-14-17-10-18(15-26)12-19(11-17)16-26/h1-9,13,17-19H,10-12,14-16H2,(H,27,28)(H,29,30)/b9-8+
InChIKeyLVWRGJVPTQVTPP-CMDGGOBGSA-N
MW417.51 g/mol
LogP5.38
Rot. Bonds6

About 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoic acid

3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoic acid (PubChem CID 56967367) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoic acid
PubChem CID56967367
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C26H27NO4/c28-24(27-22-3-1-2-20(13-22)25(29)30)8-9-31-23-6-4-21(5-7-23)26-14-17-10-18(15-26)12-19(11-17)16-26/h1-9,13,17-19H,10-12,14-16H2,(H,27,28)(H,29,30)/b9-8+
InChIKeyLVWRGJVPTQVTPP-CMDGGOBGSA-N
XLogP5.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoic acid (CID 56967367) is 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoic acid is O=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoic acid?
The InChIKey is LVWRGJVPTQVTPP-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H27NO4/c28-24(27-22-3-1-2-20(13-22)25(29)30)8-9-31-23-6-4-21(5-7-23)26-14-17-10-18(15-26)12-19(11-17)16-26/h1-9,13,17-19H,10-12,14-16H2,(H,27,28)(H,29,30)/b9-8+.
What are the key properties of 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoic acid?
3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoic acid has a molecular weight of 417.51 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 56967367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).