dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate

C20H21NO6 — CID 2287584

IUPACdimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCOc2ccccc2)c1
InChIInChI=1S/C20H21NO6/c1-25-19(23)14-10-11-16(20(24)26-2)17(13-14)21-18(22)9-6-12-27-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,21,22)
InChIKeyKLWIZOXGUPBHAN-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.06
Rot. Bonds8

About dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate

dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate (PubChem CID 2287584) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate
PubChem CID2287584
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Namedimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCOc2ccccc2)c1
InChIInChI=1S/C20H21NO6/c1-25-19(23)14-10-11-16(20(24)26-2)17(13-14)21-18(22)9-6-12-27-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,21,22)
InChIKeyKLWIZOXGUPBHAN-UHFFFAOYSA-N
XLogP3.06
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate
CID 2673216
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid
CID 45428095
4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid
CID 108753979
methyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate
CID 108767226
methyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate
CID 31525526
dimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 7833715
dimethyl 2-[[2-(3-chlorophenoxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 1184734
dimethyl 2-[3-(2,6-dichlorophenyl)propanoylamino]benzene-1,4-dicarboxylate
CID 100601243
methyl 4,5-dimethoxy-2-[4-(4-methylphenoxy)butanoylamino]benzoate
CID 7917719
methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate
CID 18279293

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate (CID 2287584) is dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCOc2ccccc2)c1.
What is the InChIKey of dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate?
The InChIKey is KLWIZOXGUPBHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-25-19(23)14-10-11-16(20(24)26-2)17(13-14)21-18(22)9-6-12-27-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,21,22).
What are the key properties of dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate?
dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate has a molecular weight of 371.39 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate is sourced from PubChem (CID 2287584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).