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

C20H21NO5 — CID 108763584

IUPACethyl 4-acetyl-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(C)cc2)oc(C)c1C(C)=O
InChIInChI=1S/C20H21NO5/c1-5-25-20(24)18-17(13(3)22)14(4)26-19(18)21-16(23)11-10-15-8-6-12(2)7-9-15/h6-11H,5H2,1-4H3,(H,21,23)/b11-10+
InChIKeySOZNJPPHZMGOQB-ZHACJKMWSA-N
MW355.39 g/mol
LogP3.93
Rot. Bonds6

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

ethyl 4-acetyl-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate (PubChem CID 108763584) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is ethyl 4-acetyl-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate
PubChem CID108763584
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Nameethyl 4-acetyl-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(C)cc2)oc(C)c1C(C)=O
InChIInChI=1S/C20H21NO5/c1-5-25-20(24)18-17(13(3)22)14(4)26-19(18)21-16(23)11-10-15-8-6-12(2)7-9-15/h6-11H,5H2,1-4H3,(H,21,23)/b11-10+
InChIKeySOZNJPPHZMGOQB-ZHACJKMWSA-N
XLogP3.93
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate
CID 108763594
ethyl 4-acetyl-5-methyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108763592
ethyl 4-acetyl-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate
CID 108763583
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
ethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1351593
ethyl 4-acetyl-5-methyl-2-[3-(4-methylphenoxy)propanoylamino]furan-3-carboxylate
CID 108802798
ethyl 4-carbamoyl-2-methyl-5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate
CID 8885678
ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 873850
ethyl 4-ethyl-5-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 3338956
(E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 108762986
methyl 4-cyano-2-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108757311

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate (CID 108763584) is ethyl 4-acetyl-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2ccc(C)cc2)oc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate?
The InChIKey is SOZNJPPHZMGOQB-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H21NO5/c1-5-25-20(24)18-17(13(3)22)14(4)26-19(18)21-16(23)11-10-15-8-6-12(2)7-9-15/h6-11H,5H2,1-4H3,(H,21,23)/b11-10+.
What are the key properties of ethyl 4-acetyl-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate?
ethyl 4-acetyl-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate is sourced from PubChem (CID 108763584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).