ethyl 4-carbamoyl-2-methyl-5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate

C21H22N2O7 — CID 8885678

IUPACethyl 4-carbamoyl-2-methyl-5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)COC(=O)/C=C/c2ccc(C)cc2)c1C(N)=O
InChIInChI=1S/C21H22N2O7/c1-4-28-21(27)17-13(3)30-20(18(17)19(22)26)23-15(24)11-29-16(25)10-9-14-7-5-12(2)6-8-14/h5-10H,4,11H2,1-3H3,(H2,22,26)(H,23,24)/b10-9+
InChIKeyXFWRYDVLTHEJEE-MDZDMXLPSA-N
MW414.41 g/mol
LogP2.37
Rot. Bonds8

About ethyl 4-carbamoyl-2-methyl-5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate

ethyl 4-carbamoyl-2-methyl-5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate (PubChem CID 8885678) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is ethyl 4-carbamoyl-2-methyl-5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-carbamoyl-2-methyl-5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate
PubChem CID8885678
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Nameethyl 4-carbamoyl-2-methyl-5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)COC(=O)/C=C/c2ccc(C)cc2)c1C(N)=O
InChIInChI=1S/C21H22N2O7/c1-4-28-21(27)17-13(3)30-20(18(17)19(22)26)23-15(24)11-29-16(25)10-9-14-7-5-12(2)6-8-14/h5-10H,4,11H2,1-3H3,(H2,22,26)(H,23,24)/b10-9+
InChIKeyXFWRYDVLTHEJEE-MDZDMXLPSA-N
XLogP2.37
TPSA137.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-carbamoyl-2-methyl-5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate with MolForge

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Related Compounds

ethyl 4-acetyl-5-methyl-2-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate
CID 7715496
ethyl 4-carbamoyl-5-[[2-(2,6-difluorobenzoyl)oxyacetyl]amino]-2-methylfuran-3-carboxylate
CID 9203357
ethyl 4-carbamoyl-2-methyl-5-[[2-(2-methylbenzoyl)oxyacetyl]amino]furan-3-carboxylate
CID 9202543
ethyl 4-carbamoyl-2-methyl-5-[(2-phenoxyacetyl)amino]furan-3-carboxylate
CID 108733676
ethyl 4-acetyl-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108763584
ethyl 4-acetyl-2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 7715939
(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
CID 725024
ethyl 4-carbamoyl-2-methyl-5-[(5-oxo-5-phenylpentanoyl)amino]furan-3-carboxylate
CID 108733760
[2-[(3-carbamoyl-4-ethoxycarbonyl-5-methylfuran-2-yl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8644159
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 725006
ethyl 4-carbamoyl-2-methyl-5-[[6-(4-methylphenyl)pyridazin-3-yl]amino]furan-3-carboxylate
CID 108774195
dimethyl 5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 7187390

Frequently Asked Questions

What is the IUPAC name of ethyl 4-carbamoyl-2-methyl-5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate?
The IUPAC name of ethyl 4-carbamoyl-2-methyl-5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate (CID 8885678) is ethyl 4-carbamoyl-2-methyl-5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate.
What is the SMILES notation for ethyl 4-carbamoyl-2-methyl-5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate?
The canonical SMILES for ethyl 4-carbamoyl-2-methyl-5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate is CCOC(=O)c1c(C)oc(NC(=O)COC(=O)/C=C/c2ccc(C)cc2)c1C(N)=O.
What is the InChIKey of ethyl 4-carbamoyl-2-methyl-5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate?
The InChIKey is XFWRYDVLTHEJEE-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-4-28-21(27)17-13(3)30-20(18(17)19(22)26)23-15(24)11-29-16(25)10-9-14-7-5-12(2)6-8-14/h5-10H,4,11H2,1-3H3,(H2,22,26)(H,23,24)/b10-9+.
What are the key properties of ethyl 4-carbamoyl-2-methyl-5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate?
ethyl 4-carbamoyl-2-methyl-5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate has a molecular weight of 414.41 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-carbamoyl-2-methyl-5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate is sourced from PubChem (CID 8885678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).