dimethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate

C17H15NO6 — CID 5342219

IUPACdimethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)/C=C/c2ccco2)c1
InChIInChI=1S/C17H15NO6/c1-22-16(20)11-5-7-13(17(21)23-2)14(10-11)18-15(19)8-6-12-4-3-9-24-12/h3-10H,1-2H3,(H,18,19)/b8-6+
InChIKeySPCXTVCXSYPEJA-SOFGYWHQSA-N
MW329.31 g/mol
LogP2.50
Rot. Bonds5

About dimethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate (PubChem CID 5342219) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is dimethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate
PubChem CID5342219
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Namedimethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)/C=C/c2ccco2)c1
InChIInChI=1S/C17H15NO6/c1-22-16(20)11-5-7-13(17(21)23-2)14(10-11)18-15(19)8-6-12-4-3-9-24-12/h3-10H,1-2H3,(H,18,19)/b8-6+
InChIKeySPCXTVCXSYPEJA-SOFGYWHQSA-N
XLogP2.50
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 963838
methyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 2303057
methyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5-methoxybenzoate
CID 75269063
methyl 5-bromo-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 8001465
dimethyl 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzene-1,4-dicarboxylate
CID 3391251
methyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 17414145
N-(2,4-dimethoxyphenyl)-3-(furan-2-yl)prop-2-enamide
CID 2921877
dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate
CID 1371219
2-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoyl]amino]benzoate
CID 7372507
3-fluoro-4-[3-(furan-2-yl)prop-2-enoylamino]benzoic acid
CID 76988155
methyl 4-[(E)-3-(furan-2-yl)prop-2-enoyl]oxy-3-methoxybenzoate
CID 8840269
(E)-3-(furan-2-yl)-N-[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]naphthalen-1-yl]prop-2-enamide
CID 1326165

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate (CID 5342219) is dimethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)/C=C/c2ccco2)c1.
What is the InChIKey of dimethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is SPCXTVCXSYPEJA-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H15NO6/c1-22-16(20)11-5-7-13(17(21)23-2)14(10-11)18-15(19)8-6-12-4-3-9-24-12/h3-10H,1-2H3,(H,18,19)/b8-6+.
What are the key properties of dimethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 329.31 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 5342219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).