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

C28H33NO4 — CID 135324915

IUPACmethyl 3-[[2-[4-(1-adamantyl)phenoxy]-2-methylpropanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)(C)Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C28H33NO4/c1-27(2,26(31)29-23-6-4-5-21(14-23)25(30)32-3)33-24-9-7-22(8-10-24)28-15-18-11-19(16-28)13-20(12-18)17-28/h4-10,14,18-20H,11-13,15-17H2,1-3H3,(H,29,31)
InChIKeyPOBQPFVELWZREF-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.74
Rot. Bonds6

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

methyl 3-[[2-[4-(1-adamantyl)phenoxy]-2-methylpropanoyl]amino]benzoate (PubChem CID 135324915) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is methyl 3-[[2-[4-(1-adamantyl)phenoxy]-2-methylpropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(1-adamantyl)phenoxy]-2-methylpropanoyl]amino]benzoate
PubChem CID135324915
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Namemethyl 3-[[2-[4-(1-adamantyl)phenoxy]-2-methylpropanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)(C)Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C28H33NO4/c1-27(2,26(31)29-23-6-4-5-21(14-23)25(30)32-3)33-24-9-7-22(8-10-24)28-15-18-11-19(16-28)13-20(12-18)17-28/h4-10,14,18-20H,11-13,15-17H2,1-3H3,(H,29,31)
InChIKeyPOBQPFVELWZREF-UHFFFAOYSA-N
XLogP5.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.74
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]-2-methylpropanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[4-(1-adamantyl)phenoxy]-2-methylpropanoyl]amino]benzoate (CID 135324915) is methyl 3-[[2-[4-(1-adamantyl)phenoxy]-2-methylpropanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[4-(1-adamantyl)phenoxy]-2-methylpropanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[4-(1-adamantyl)phenoxy]-2-methylpropanoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C(C)(C)Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1.
What is the InChIKey of methyl 3-[[2-[4-(1-adamantyl)phenoxy]-2-methylpropanoyl]amino]benzoate?
The InChIKey is POBQPFVELWZREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4/c1-27(2,26(31)29-23-6-4-5-21(14-23)25(30)32-3)33-24-9-7-22(8-10-24)28-15-18-11-19(16-28)13-20(12-18)17-28/h4-10,14,18-20H,11-13,15-17H2,1-3H3,(H,29,31).
What are the key properties of methyl 3-[[2-[4-(1-adamantyl)phenoxy]-2-methylpropanoyl]amino]benzoate?
methyl 3-[[2-[4-(1-adamantyl)phenoxy]-2-methylpropanoyl]amino]benzoate has a molecular weight of 447.58 g/mol, XLogP of 5.74, 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]-2-methylpropanoyl]amino]benzoate is sourced from PubChem (CID 135324915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).