ethyl (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-oxobut-3-enoate

C21H21N3O6 — CID 140919068

IUPACethyl (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C/c1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC
InChIInChI=1S/C21H21N3O6/c1-5-29-21(26)14(25)10-12-18-22-23-20(17-11-9-13(2)30-17)24(18)19-15(27-3)7-6-8-16(19)28-4/h6-12H,5H2,1-4H3/b12-10+
InChIKeyPCQOWYHKNHEEAF-ZRDIBKRKSA-N
MW411.41 g/mol
LogP3.00
Rot. Bonds8

About ethyl (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-oxobut-3-enoate

ethyl (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-oxobut-3-enoate (PubChem CID 140919068) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is ethyl (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-oxobut-3-enoate
PubChem CID140919068
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Nameethyl (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C/c1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC
InChIInChI=1S/C21H21N3O6/c1-5-29-21(26)14(25)10-12-18-22-23-20(17-11-9-13(2)30-17)24(18)19-15(27-3)7-6-8-16(19)28-4/h6-12H,5H2,1-4H3/b12-10+
InChIKeyPCQOWYHKNHEEAF-ZRDIBKRKSA-N
XLogP3.00
TPSA105.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-oxobut-3-enoate?
The IUPAC name of ethyl (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-oxobut-3-enoate (CID 140919068) is ethyl (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-oxobut-3-enoate?
The canonical SMILES for ethyl (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C/c1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC.
What is the InChIKey of ethyl (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-oxobut-3-enoate?
The InChIKey is PCQOWYHKNHEEAF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-5-29-21(26)14(25)10-12-18-22-23-20(17-11-9-13(2)30-17)24(18)19-15(27-3)7-6-8-16(19)28-4/h6-12H,5H2,1-4H3/b12-10+.
What are the key properties of ethyl (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-oxobut-3-enoate?
ethyl (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-oxobut-3-enoate has a molecular weight of 411.41 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-oxobut-3-enoate is sourced from PubChem (CID 140919068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).