ethyl 4-acetyl-2-[4-(4-methoxyphenoxy)butanoylamino]-5-methylfuran-3-carboxylate

C21H25NO7 — CID 108763637

IUPACethyl 4-acetyl-2-[4-(4-methoxyphenoxy)butanoylamino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCOc2ccc(OC)cc2)oc(C)c1C(C)=O
InChIInChI=1S/C21H25NO7/c1-5-27-21(25)19-18(13(2)23)14(3)29-20(19)22-17(24)7-6-12-28-16-10-8-15(26-4)9-11-16/h8-11H,5-7,12H2,1-4H3,(H,22,24)
InChIKeyPKBRJANBAUWTHI-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.77
Rot. Bonds10

About ethyl 4-acetyl-2-[4-(4-methoxyphenoxy)butanoylamino]-5-methylfuran-3-carboxylate

ethyl 4-acetyl-2-[4-(4-methoxyphenoxy)butanoylamino]-5-methylfuran-3-carboxylate (PubChem CID 108763637) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is ethyl 4-acetyl-2-[4-(4-methoxyphenoxy)butanoylamino]-5-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-2-[4-(4-methoxyphenoxy)butanoylamino]-5-methylfuran-3-carboxylate
PubChem CID108763637
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Nameethyl 4-acetyl-2-[4-(4-methoxyphenoxy)butanoylamino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCOc2ccc(OC)cc2)oc(C)c1C(C)=O
InChIInChI=1S/C21H25NO7/c1-5-27-21(25)19-18(13(2)23)14(3)29-20(19)22-17(24)7-6-12-28-16-10-8-15(26-4)9-11-16/h8-11H,5-7,12H2,1-4H3,(H,22,24)
InChIKeyPKBRJANBAUWTHI-UHFFFAOYSA-N
XLogP3.77
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-acetyl-5-methyl-2-(4-naphthalen-2-yloxybutanoylamino)furan-3-carboxylate
CID 108763630
ethyl 4-acetyl-5-methyl-2-[3-(4-methylphenoxy)propanoylamino]furan-3-carboxylate
CID 108802798
diethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylfuran-3,4-dicarboxylate
CID 108762202
diethyl 2-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate
CID 108762203
ethyl 4-acetyl-2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 43032614
ethyl 4-acetyl-2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 30565435
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
ethyl 4-acetyl-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate
CID 108763583
ethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763526
ethyl 4-carbamoyl-5-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-2-methylfuran-3-carboxylate
CID 9201262
ethyl 4-acetyl-2-[(2-benzamidoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763529
diethyl 2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3,4-dicarboxylate
CID 108762216

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-2-[4-(4-methoxyphenoxy)butanoylamino]-5-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-2-[4-(4-methoxyphenoxy)butanoylamino]-5-methylfuran-3-carboxylate (CID 108763637) is ethyl 4-acetyl-2-[4-(4-methoxyphenoxy)butanoylamino]-5-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-2-[4-(4-methoxyphenoxy)butanoylamino]-5-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-2-[4-(4-methoxyphenoxy)butanoylamino]-5-methylfuran-3-carboxylate is CCOC(=O)c1c(NC(=O)CCCOc2ccc(OC)cc2)oc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-2-[4-(4-methoxyphenoxy)butanoylamino]-5-methylfuran-3-carboxylate?
The InChIKey is PKBRJANBAUWTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7/c1-5-27-21(25)19-18(13(2)23)14(3)29-20(19)22-17(24)7-6-12-28-16-10-8-15(26-4)9-11-16/h8-11H,5-7,12H2,1-4H3,(H,22,24).
What are the key properties of ethyl 4-acetyl-2-[4-(4-methoxyphenoxy)butanoylamino]-5-methylfuran-3-carboxylate?
ethyl 4-acetyl-2-[4-(4-methoxyphenoxy)butanoylamino]-5-methylfuran-3-carboxylate has a molecular weight of 403.43 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-2-[4-(4-methoxyphenoxy)butanoylamino]-5-methylfuran-3-carboxylate is sourced from PubChem (CID 108763637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).