methyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate

C21H26O5 — CID 35964734

IUPACmethyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OCC(=O)C23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIInChI=1S/C21H26O5/c1-24-18-8-16(20(23)25-2)3-4-17(18)26-12-19(22)21-9-13-5-14(10-21)7-15(6-13)11-21/h3-4,8,13-15H,5-7,9-12H2,1-2H3
InChIKeyXDLRZRAXLXMLLM-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.65
Rot. Bonds6

About methyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate

methyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate (PubChem CID 35964734) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is methyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate
PubChem CID35964734
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Namemethyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OCC(=O)C23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIInChI=1S/C21H26O5/c1-24-18-8-16(20(23)25-2)3-4-17(18)26-12-19(22)21-9-13-5-14(10-21)7-15(6-13)11-21/h3-4,8,13-15H,5-7,9-12H2,1-2H3
InChIKeyXDLRZRAXLXMLLM-UHFFFAOYSA-N
XLogP3.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2R)-3-(1-adamantylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate
CID 9450030
[2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793884
[2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811763
[2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 27702712
1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone
CID 102403256
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 55327167
ethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate
CID 144796424
[2-(1-adamantylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903727
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903408
2-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-2-methoxyphenoxy]acetamide
CID 9086076
methyl 4-[[1-(bromomethyl)cyclobutyl]methoxy]-3-methoxybenzoate
CID 65007897

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate?
The IUPAC name of methyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate (CID 35964734) is methyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate is COC(=O)c1ccc(OCC(=O)C23CC4CC(CC(C4)C2)C3)c(OC)c1.
What is the InChIKey of methyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate?
The InChIKey is XDLRZRAXLXMLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-24-18-8-16(20(23)25-2)3-4-17(18)26-12-19(22)21-9-13-5-14(10-21)7-15(6-13)11-21/h3-4,8,13-15H,5-7,9-12H2,1-2H3.
What are the key properties of methyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate?
methyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate has a molecular weight of 358.43 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate is sourced from PubChem (CID 35964734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).