dimethyl 5-[3-(furan-2-yl)propanoylamino]benzene-1,3-dicarboxylate

C17H17NO6 — CID 26364910

IUPACdimethyl 5-[3-(furan-2-yl)propanoylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CCc2ccco2)cc(C(=O)OC)c1
InChIInChI=1S/C17H17NO6/c1-22-16(20)11-8-12(17(21)23-2)10-13(9-11)18-15(19)6-5-14-4-3-7-24-14/h3-4,7-10H,5-6H2,1-2H3,(H,18,19)
InChIKeyUHMOUIDTZBDHMO-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.42
Rot. Bonds6

About dimethyl 5-[3-(furan-2-yl)propanoylamino]benzene-1,3-dicarboxylate

dimethyl 5-[3-(furan-2-yl)propanoylamino]benzene-1,3-dicarboxylate (PubChem CID 26364910) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is dimethyl 5-[3-(furan-2-yl)propanoylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-(furan-2-yl)propanoylamino]benzene-1,3-dicarboxylate
PubChem CID26364910
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Namedimethyl 5-[3-(furan-2-yl)propanoylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CCc2ccco2)cc(C(=O)OC)c1
InChIInChI=1S/C17H17NO6/c1-22-16(20)11-8-12(17(21)23-2)10-13(9-11)18-15(19)6-5-14-4-3-7-24-14/h3-4,7-10H,5-6H2,1-2H3,(H,18,19)
InChIKeyUHMOUIDTZBDHMO-UHFFFAOYSA-N
XLogP2.42
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[3-(furan-2-ylmethylamino)propanoylamino]benzoate
CID 109018697
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
dimethyl 5-(furan-2-carbonylamino)benzene-1,3-dicarboxylate
CID 711226
3-(furan-2-yl)-N-[3-(hydroxymethyl)phenyl]propanamide
CID 60630108
3-(furan-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]propanamide
CID 38404476
N-[4-(4-ethoxyphenoxy)phenyl]-3-(furan-2-yl)propanamide
CID 26242410
N-cyclopropyl-3-[3-(furan-2-yl)propanoylamino]benzamide
CID 9360830
methyl 2-[3-(furan-2-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18863042
3-(furan-2-yl)-N-[4-(2-hydroxyethoxy)phenyl]propanamide
CID 111116197
3-(furan-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 8762528
dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate
CID 668857
dimethyl 5-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylate
CID 3730921

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-(furan-2-yl)propanoylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-(furan-2-yl)propanoylamino]benzene-1,3-dicarboxylate (CID 26364910) is dimethyl 5-[3-(furan-2-yl)propanoylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-(furan-2-yl)propanoylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-(furan-2-yl)propanoylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CCc2ccco2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[3-(furan-2-yl)propanoylamino]benzene-1,3-dicarboxylate?
The InChIKey is UHMOUIDTZBDHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-22-16(20)11-8-12(17(21)23-2)10-13(9-11)18-15(19)6-5-14-4-3-7-24-14/h3-4,7-10H,5-6H2,1-2H3,(H,18,19).
What are the key properties of dimethyl 5-[3-(furan-2-yl)propanoylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[3-(furan-2-yl)propanoylamino]benzene-1,3-dicarboxylate has a molecular weight of 331.32 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-(furan-2-yl)propanoylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 26364910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).