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

C26H26N2O5 — CID 56504871

IUPAC2-O-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCC(=O)N(c1ccc(Nc2ccccc2)cc1)C(C)C
InChIInChI=1S/C26H26N2O5/c1-18(2)28(21-15-13-20(14-16-21)27-19-9-5-4-6-10-19)24(29)17-33-26(31)23-12-8-7-11-22(23)25(30)32-3/h4-16,18,27H,17H2,1-3H3
InChIKeyMILPQTKGEBDXKJ-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.82
Rot. Bonds8

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

2-O-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate (PubChem CID 56504871) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-O-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
PubChem CID56504871
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name2-O-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCC(=O)N(c1ccc(Nc2ccccc2)cc1)C(C)C
InChIInChI=1S/C26H26N2O5/c1-18(2)28(21-15-13-20(14-16-21)27-19-9-5-4-6-10-19)24(29)17-33-26(31)23-12-8-7-11-22(23)25(30)32-3/h4-16,18,27H,17H2,1-3H3
InChIKeyMILPQTKGEBDXKJ-UHFFFAOYSA-N
XLogP4.82
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 46647116
2-O-[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506400
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519642
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
CID 55536850
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502530
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 6-acetamidohexanoate
CID 55734686
2-[2-oxo-2-(N-propan-2-ylanilino)ethoxy]-N-phenylbenzamide
CID 7919585
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
CID 2577910
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 42982632
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066604
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55506974
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2342628

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate (CID 56504871) is 2-O-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate is COC(=O)c1ccccc1C(=O)OCC(=O)N(c1ccc(Nc2ccccc2)cc1)C(C)C.
What is the InChIKey of 2-O-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The InChIKey is MILPQTKGEBDXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-18(2)28(21-15-13-20(14-16-21)27-19-9-5-4-6-10-19)24(29)17-33-26(31)23-12-8-7-11-22(23)25(30)32-3/h4-16,18,27H,17H2,1-3H3.
What are the key properties of 2-O-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
2-O-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate has a molecular weight of 446.50 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 56504871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).