diethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]benzene-1,3-dicarboxylate

C21H22ClNO6 — CID 7917434

IUPACdiethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(OCC(=O)NCc2ccc(Cl)cc2)cc(C(=O)OCC)c1
InChIInChI=1S/C21H22ClNO6/c1-3-27-20(25)15-9-16(21(26)28-4-2)11-18(10-15)29-13-19(24)23-12-14-5-7-17(22)8-6-14/h5-11H,3-4,12-13H2,1-2H3,(H,23,24)
InChIKeyYFBKGFSOWUZYCE-UHFFFAOYSA-N
MW419.86 g/mol
LogP3.39
Rot. Bonds9

About diethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]benzene-1,3-dicarboxylate

diethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]benzene-1,3-dicarboxylate (PubChem CID 7917434) has the molecular formula C21H22ClNO6 and a molecular weight of 419.86 g/mol. Its IUPAC name is diethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]benzene-1,3-dicarboxylate
PubChem CID7917434
Molecular FormulaC21H22ClNO6
Molecular Weight419.86 g/mol
Exact Mass419.11
IUPAC Namediethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(OCC(=O)NCc2ccc(Cl)cc2)cc(C(=O)OCC)c1
InChIInChI=1S/C21H22ClNO6/c1-3-27-20(25)15-9-16(21(26)28-4-2)11-18(10-15)29-13-19(24)23-12-14-5-7-17(22)8-6-14/h5-11H,3-4,12-13H2,1-2H3,(H,23,24)
InChIKeyYFBKGFSOWUZYCE-UHFFFAOYSA-N
XLogP3.39
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-acetylphenoxy)-N-[(4-chlorophenyl)methyl]acetamide
CID 2616931
diethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate
CID 8886180
N-[(4-chlorophenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 809048
2-(4-chlorophenoxy)-N-[[4-(methylaminomethyl)phenyl]methyl]acetamide
CID 170046008
4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoic acid
CID 17171925
2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(4-chlorophenyl)methyl]acetamide
CID 110285271
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904228
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855139
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 2594688
N-[(4-chlorophenyl)methyl]-2-(2,6-dimethoxy-4-methylphenoxy)acetamide
CID 7686438
methyl 4-[[[2-(3-chlorophenoxy)acetyl]amino]methyl]benzoate
CID 7688183
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7716680

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]benzene-1,3-dicarboxylate (CID 7917434) is diethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(OCC(=O)NCc2ccc(Cl)cc2)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]benzene-1,3-dicarboxylate?
The InChIKey is YFBKGFSOWUZYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO6/c1-3-27-20(25)15-9-16(21(26)28-4-2)11-18(10-15)29-13-19(24)23-12-14-5-7-17(22)8-6-14/h5-11H,3-4,12-13H2,1-2H3,(H,23,24).
What are the key properties of diethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]benzene-1,3-dicarboxylate?
diethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]benzene-1,3-dicarboxylate has a molecular weight of 419.86 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 7917434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).