methyl 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoate

C26H29NO4 — CID 3906683

IUPACmethyl 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C26H29NO4/c1-30-25(29)20-3-2-4-22(12-20)27-24(28)16-31-23-7-5-21(6-8-23)26-13-17-9-18(14-26)11-19(10-17)15-26/h2-8,12,17-19H,9-11,13-16H2,1H3,(H,27,28)
InChIKeyWOELYKNPIBVROK-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.96
Rot. Bonds6

About methyl 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoate

methyl 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoate (PubChem CID 3906683) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is methyl 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoate
PubChem CID3906683
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Namemethyl 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C26H29NO4/c1-30-25(29)20-3-2-4-22(12-20)27-24(28)16-31-23-7-5-21(6-8-23)26-13-17-9-18(14-26)11-19(10-17)15-26/h2-8,12,17-19H,9-11,13-16H2,1H3,(H,27,28)
InChIKeyWOELYKNPIBVROK-UHFFFAOYSA-N
XLogP4.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoate (CID 3906683) is methyl 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1.
What is the InChIKey of methyl 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoate?
The InChIKey is WOELYKNPIBVROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-30-25(29)20-3-2-4-22(12-20)27-24(28)16-31-23-7-5-21(6-8-23)26-13-17-9-18(14-26)11-19(10-17)15-26/h2-8,12,17-19H,9-11,13-16H2,1H3,(H,27,28).
What are the key properties of methyl 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoate?
methyl 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoate has a molecular weight of 419.52 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 3906683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).