1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate

C21H23NO5 — CID 9112146

IUPAC1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)cc1
InChIInChI=1S/C21H23NO5/c1-13(2)17-7-5-6-14(3)19(17)22-18(23)12-27-21(25)16-10-8-15(9-11-16)20(24)26-4/h5-11,13H,12H2,1-4H3,(H,22,23)
InChIKeySYSOVFGUELRGQR-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.70
Rot. Bonds6

About 1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate

1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate (PubChem CID 9112146) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
PubChem CID9112146
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)cc1
InChIInChI=1S/C21H23NO5/c1-13(2)17-7-5-6-14(3)19(17)22-18(23)12-27-21(25)16-10-8-15(9-11-16)20(24)26-4/h5-11,13H,12H2,1-4H3,(H,22,23)
InChIKeySYSOVFGUELRGQR-UHFFFAOYSA-N
XLogP3.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate with MolForge

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Related Compounds

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate
CID 30799895
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate
CID 2105140
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-formylbenzoate
CID 2505181
methyl 4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethoxy]benzoate
CID 7667630
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518301
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 40571060
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557940
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 33276915
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7505403
methyl 4-[[2-(2-methyl-6-propan-2-ylanilino)acetyl]amino]benzoate
CID 109008109
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2337018
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228723

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate (CID 9112146) is 1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)cc1.
What is the InChIKey of 1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate?
The InChIKey is SYSOVFGUELRGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-13(2)17-7-5-6-14(3)19(17)22-18(23)12-27-21(25)16-10-8-15(9-11-16)20(24)26-4/h5-11,13H,12H2,1-4H3,(H,22,23).
What are the key properties of 1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate?
1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate has a molecular weight of 369.42 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 9112146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).