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

C23H22N2O8 — CID 43032614

IUPACethyl 4-acetyl-2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)/C(C#N)=C/c2ccc(OC)cc2)oc(C)c1C(C)=O
InChIInChI=1S/C23H22N2O8/c1-5-31-23(29)20-19(13(2)26)14(3)33-21(20)25-18(27)12-32-22(28)16(11-24)10-15-6-8-17(30-4)9-7-15/h6-10H,5,12H2,1-4H3,(H,25,27)/b16-10+
InChIKeyFNJYKEPAVFHUNG-MHWRWJLKSA-N
MW454.44 g/mol
LogP3.06
Rot. Bonds9

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

ethyl 4-acetyl-2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate (PubChem CID 43032614) has the molecular formula C23H22N2O8 and a molecular weight of 454.44 g/mol. Its IUPAC name is ethyl 4-acetyl-2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
PubChem CID43032614
Molecular FormulaC23H22N2O8
Molecular Weight454.44 g/mol
Exact Mass454.14
IUPAC Nameethyl 4-acetyl-2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)/C(C#N)=C/c2ccc(OC)cc2)oc(C)c1C(C)=O
InChIInChI=1S/C23H22N2O8/c1-5-31-23(29)20-19(13(2)26)14(3)33-21(20)25-18(27)12-32-22(28)16(11-24)10-15-6-8-17(30-4)9-7-15/h6-10H,5,12H2,1-4H3,(H,25,27)/b16-10+
InChIKeyFNJYKEPAVFHUNG-MHWRWJLKSA-N
XLogP3.06
TPSA144.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-acetyl-2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate with MolForge

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Related Compounds

ethyl 4-acetyl-2-[4-(4-methoxyphenoxy)butanoylamino]-5-methylfuran-3-carboxylate
CID 108763637
ethyl 4-acetyl-5-methyl-2-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate
CID 7715496
[2-(4-fluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7514788
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2644972
methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2516666
ethyl 4-acetyl-2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 30565435
[2-(2-nitroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018695
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7868289
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018739
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7784610
[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516634
ethyl 4-carbamoyl-5-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-2-methylfuran-3-carboxylate
CID 9201262

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate (CID 43032614) is ethyl 4-acetyl-2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)/C(C#N)=C/c2ccc(OC)cc2)oc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate?
The InChIKey is FNJYKEPAVFHUNG-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H22N2O8/c1-5-31-23(29)20-19(13(2)26)14(3)33-21(20)25-18(27)12-32-22(28)16(11-24)10-15-6-8-17(30-4)9-7-15/h6-10H,5,12H2,1-4H3,(H,25,27)/b16-10+.
What are the key properties of ethyl 4-acetyl-2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate?
ethyl 4-acetyl-2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate has a molecular weight of 454.44 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate is sourced from PubChem (CID 43032614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).