dimethyl 4-[4-(2-methylpropanoylamino)phenoxy]benzene-1,2-dicarboxylate

C20H21NO6 — CID 9321663

IUPACdimethyl 4-[4-(2-methylpropanoylamino)phenoxy]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(Oc2ccc(NC(=O)C(C)C)cc2)cc1C(=O)OC
InChIInChI=1S/C20H21NO6/c1-12(2)18(22)21-13-5-7-14(8-6-13)27-15-9-10-16(19(23)25-3)17(11-15)20(24)26-4/h5-12H,1-4H3,(H,21,22)
InChIKeyZHZUOLGLOYUNAR-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.65
Rot. Bonds6

About dimethyl 4-[4-(2-methylpropanoylamino)phenoxy]benzene-1,2-dicarboxylate

dimethyl 4-[4-(2-methylpropanoylamino)phenoxy]benzene-1,2-dicarboxylate (PubChem CID 9321663) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is dimethyl 4-[4-(2-methylpropanoylamino)phenoxy]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[4-(2-methylpropanoylamino)phenoxy]benzene-1,2-dicarboxylate
PubChem CID9321663
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Namedimethyl 4-[4-(2-methylpropanoylamino)phenoxy]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(Oc2ccc(NC(=O)C(C)C)cc2)cc1C(=O)OC
InChIInChI=1S/C20H21NO6/c1-12(2)18(22)21-13-5-7-14(8-6-13)27-15-9-10-16(19(23)25-3)17(11-15)20(24)26-4/h5-12H,1-4H3,(H,21,22)
InChIKeyZHZUOLGLOYUNAR-UHFFFAOYSA-N
XLogP3.65
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 4-[4-[[(2R)-2-methylbutanoyl]amino]phenoxy]benzene-1,2-dicarboxylate
CID 9323664
dimethyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenoxy]benzene-1,2-dicarboxylate
CID 17296753
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
dimethyl 4-[4-(1-benzofuran-2-carbonylamino)phenoxy]benzene-1,2-dicarboxylate
CID 17360430
dimethyl 4-[3-(2-phenylbutanoylamino)phenoxy]benzene-1,2-dicarboxylate
CID 17296746
methyl 2-[4-(2-methylpropanoylamino)anilino]benzoate
CID 112988412
dimethyl 4-[3-(propanoylamino)phenoxy]benzene-1,2-dicarboxylate
CID 9321640
5-chloro-2-[4-(2-methylpropanoylamino)phenoxy]benzoic acid
CID 20648118
2-methoxy-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 75835932
methyl 7-(2-methylpropanoylamino)naphthalene-1-carboxylate
CID 163232905
methyl 3-hydroxy-7-(2-methylpropanoylamino)naphthalene-1-carboxylate
CID 163233058
4-[3,5-bis(4-aminophenoxy)phenoxy]-2-methoxycarbonylbenzoic acid
CID 101018692

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[4-(2-methylpropanoylamino)phenoxy]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[4-(2-methylpropanoylamino)phenoxy]benzene-1,2-dicarboxylate (CID 9321663) is dimethyl 4-[4-(2-methylpropanoylamino)phenoxy]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[4-(2-methylpropanoylamino)phenoxy]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[4-(2-methylpropanoylamino)phenoxy]benzene-1,2-dicarboxylate is COC(=O)c1ccc(Oc2ccc(NC(=O)C(C)C)cc2)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-[4-(2-methylpropanoylamino)phenoxy]benzene-1,2-dicarboxylate?
The InChIKey is ZHZUOLGLOYUNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-12(2)18(22)21-13-5-7-14(8-6-13)27-15-9-10-16(19(23)25-3)17(11-15)20(24)26-4/h5-12H,1-4H3,(H,21,22).
What are the key properties of dimethyl 4-[4-(2-methylpropanoylamino)phenoxy]benzene-1,2-dicarboxylate?
dimethyl 4-[4-(2-methylpropanoylamino)phenoxy]benzene-1,2-dicarboxylate has a molecular weight of 371.39 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[4-(2-methylpropanoylamino)phenoxy]benzene-1,2-dicarboxylate is sourced from PubChem (CID 9321663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).