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

C22H23NO7 — CID 7715496

IUPACethyl 4-acetyl-5-methyl-2-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(C)cc2)oc(C)c1C(C)=O
InChIInChI=1S/C22H23NO7/c1-5-28-22(27)20-19(14(3)24)15(4)30-21(20)23-17(25)12-29-18(26)11-10-16-8-6-13(2)7-9-16/h6-11H,5,12H2,1-4H3,(H,23,25)/b11-10+
InChIKeyXZGAMJOOPLYOSE-ZHACJKMWSA-N
MW413.43 g/mol
LogP3.47
Rot. Bonds8

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

ethyl 4-acetyl-5-methyl-2-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate (PubChem CID 7715496) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is ethyl 4-acetyl-5-methyl-2-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-5-methyl-2-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate
PubChem CID7715496
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Nameethyl 4-acetyl-5-methyl-2-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(C)cc2)oc(C)c1C(C)=O
InChIInChI=1S/C22H23NO7/c1-5-28-22(27)20-19(14(3)24)15(4)30-21(20)23-17(25)12-29-18(26)11-10-16-8-6-13(2)7-9-16/h6-11H,5,12H2,1-4H3,(H,23,25)/b11-10+
InChIKeyXZGAMJOOPLYOSE-ZHACJKMWSA-N
XLogP3.47
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.47
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-carbamoyl-2-methyl-5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate
CID 8885678
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
ethyl 4-acetyl-5-methyl-2-[3-(4-methylphenoxy)propanoylamino]furan-3-carboxylate
CID 108802798
ethyl 4-acetyl-5-methyl-2-[[2-(2-methyl-2-phenylpropanoyl)oxyacetyl]amino]furan-3-carboxylate
CID 8641258
ethyl 4-acetyl-5-methyl-2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]furan-3-carboxylate
CID 108741025
ethyl 4-acetyl-2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 30565435
ethyl 4-acetyl-2-[[2-(3-fluorobenzoyl)oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 18194760
ethyl 4-acetyl-5-methyl-2-[[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]amino]furan-3-carboxylate
CID 7601452
[2-[(4-acetyl-3-ethoxycarbonyl-5-methylfuran-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 30565474
ethyl 4-acetyl-2-[[2-(4-chloro-2-fluorobenzoyl)oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 24501589
(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
CID 725024

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-methyl-2-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-5-methyl-2-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate (CID 7715496) is ethyl 4-acetyl-5-methyl-2-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-5-methyl-2-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-5-methyl-2-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(C)cc2)oc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-5-methyl-2-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate?
The InChIKey is XZGAMJOOPLYOSE-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H23NO7/c1-5-28-22(27)20-19(14(3)24)15(4)30-21(20)23-17(25)12-29-18(26)11-10-16-8-6-13(2)7-9-16/h6-11H,5,12H2,1-4H3,(H,23,25)/b11-10+.
What are the key properties of ethyl 4-acetyl-5-methyl-2-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate?
ethyl 4-acetyl-5-methyl-2-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-5-methyl-2-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate is sourced from PubChem (CID 7715496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).