dimethyl 5-[[2-(3-cyanophenoxy)acetyl]amino]benzene-1,3-dicarboxylate

C19H16N2O6 — CID 2591381

IUPACdimethyl 5-[[2-(3-cyanophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COc2cccc(C#N)c2)cc(C(=O)OC)c1
InChIInChI=1S/C19H16N2O6/c1-25-18(23)13-7-14(19(24)26-2)9-15(8-13)21-17(22)11-27-16-5-3-4-12(6-16)10-20/h3-9H,11H2,1-2H3,(H,21,22)
InChIKeyMLVLRSPQMUWCKO-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.15
Rot. Bonds6

About dimethyl 5-[[2-(3-cyanophenoxy)acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(3-cyanophenoxy)acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 2591381) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is dimethyl 5-[[2-(3-cyanophenoxy)acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(3-cyanophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID2591381
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Namedimethyl 5-[[2-(3-cyanophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COc2cccc(C#N)c2)cc(C(=O)OC)c1
InChIInChI=1S/C19H16N2O6/c1-25-18(23)13-7-14(19(24)26-2)9-15(8-13)21-17(22)11-27-16-5-3-4-12(6-16)10-20/h3-9H,11H2,1-2H3,(H,21,22)
InChIKeyMLVLRSPQMUWCKO-UHFFFAOYSA-N
XLogP2.15
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[[2-(3-cyanophenoxy)acetyl]amino]benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 5-[[2-(3-ethylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 2711605
N-(3-chlorophenyl)-2-(3-cyanophenoxy)acetamide
CID 8933252
N-(3-cyanophenyl)-2-(3,5-dimethoxyphenoxy)acetamide
CID 7713816
N-(3-cyanophenyl)-2-(3-fluorophenoxy)acetamide
CID 2709220
N-(3-cyanophenyl)-2-(3,5-dimethylphenoxy)acetamide
CID 926866
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
dimethyl 5-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 2711603
methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate
CID 1034299
2-(3-cyanophenoxy)-N-(2-ethoxyphenyl)acetamide
CID 2591399
N-(3-cyanophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 798498
methyl 3-[[2-(3-tert-butylphenoxy)acetyl]amino]benzoate
CID 112977645
2-(3-cyanophenoxy)-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 9113198

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(3-cyanophenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(3-cyanophenoxy)acetyl]amino]benzene-1,3-dicarboxylate (CID 2591381) is dimethyl 5-[[2-(3-cyanophenoxy)acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(3-cyanophenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(3-cyanophenoxy)acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)COc2cccc(C#N)c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(3-cyanophenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is MLVLRSPQMUWCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-25-18(23)13-7-14(19(24)26-2)9-15(8-13)21-17(22)11-27-16-5-3-4-12(6-16)10-20/h3-9H,11H2,1-2H3,(H,21,22).
What are the key properties of dimethyl 5-[[2-(3-cyanophenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(3-cyanophenoxy)acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 368.35 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(3-cyanophenoxy)acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2591381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).