ethyl 4-acetyl-2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate

C21H20FNO7 — CID 7715939

IUPACethyl 4-acetyl-2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccccc2F)oc(C)c1C(C)=O
InChIInChI=1S/C21H20FNO7/c1-4-28-21(27)19-18(12(2)24)13(3)30-20(19)23-16(25)11-29-17(26)10-9-14-7-5-6-8-15(14)22/h5-10H,4,11H2,1-3H3,(H,23,25)/b10-9+
InChIKeyKOFFUMANFQQMLI-MDZDMXLPSA-N
MW417.39 g/mol
LogP3.30
Rot. Bonds8

About ethyl 4-acetyl-2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate

ethyl 4-acetyl-2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate (PubChem CID 7715939) has the molecular formula C21H20FNO7 and a molecular weight of 417.39 g/mol. Its IUPAC name is ethyl 4-acetyl-2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
PubChem CID7715939
Molecular FormulaC21H20FNO7
Molecular Weight417.39 g/mol
Exact Mass417.12
IUPAC Nameethyl 4-acetyl-2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccccc2F)oc(C)c1C(C)=O
InChIInChI=1S/C21H20FNO7/c1-4-28-21(27)19-18(12(2)24)13(3)30-20(19)23-16(25)11-29-17(26)10-9-14-7-5-6-8-15(14)22/h5-10H,4,11H2,1-3H3,(H,23,25)/b10-9+
InChIKeyKOFFUMANFQQMLI-MDZDMXLPSA-N
XLogP3.30
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-acetyl-2-[[2-[3-(2-fluorophenyl)propanoyloxy]acetyl]amino]-5-methylfuran-3-carboxylate
CID 8514453
ethyl 4-acetyl-2-[[2-(3-fluorobenzoyl)oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 18194760
ethyl 4-acetyl-5-methyl-2-[[2-(2-methyl-2-phenylpropanoyl)oxyacetyl]amino]furan-3-carboxylate
CID 8641258
ethyl 4-acetyl-2-[[2-(4-chloro-2-fluorobenzoyl)oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 24501589
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613193
ethyl 4-acetyl-5-methyl-2-[[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]amino]furan-3-carboxylate
CID 7601452
ethyl 4-acetyl-2-[(2-benzamidoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763529
ethyl 4-carbamoyl-5-[[2-(2,6-difluorobenzoyl)oxyacetyl]amino]-2-methylfuran-3-carboxylate
CID 9203357
(2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613261
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970793
ethyl 4-acetyl-2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 30565483

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate (CID 7715939) is ethyl 4-acetyl-2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccccc2F)oc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate?
The InChIKey is KOFFUMANFQQMLI-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H20FNO7/c1-4-28-21(27)19-18(12(2)24)13(3)30-20(19)23-16(25)11-29-17(26)10-9-14-7-5-6-8-15(14)22/h5-10H,4,11H2,1-3H3,(H,23,25)/b10-9+.
What are the key properties of ethyl 4-acetyl-2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate?
ethyl 4-acetyl-2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate has a molecular weight of 417.39 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate is sourced from PubChem (CID 7715939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).