ethyl 1-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]triazole-4-carboxylate

C24H21N3O5 — CID 67106194

IUPACethyl 1-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)nn1
InChIInChI=1S/C24H21N3O5/c1-2-32-24(31)22-16-27(26-25-22)23-6-4-3-5-18(23)10-14-21(30)15-20(29)13-9-17-7-11-19(28)12-8-17/h3-14,16,28H,2,15H2,1H3
InChIKeyIWJTWIOWCLFFMC-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.40
Rot. Bonds9

About ethyl 1-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]triazole-4-carboxylate

ethyl 1-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]triazole-4-carboxylate (PubChem CID 67106194) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is ethyl 1-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]triazole-4-carboxylate
PubChem CID67106194
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Nameethyl 1-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)nn1
InChIInChI=1S/C24H21N3O5/c1-2-32-24(31)22-16-27(26-25-22)23-6-4-3-5-18(23)10-14-21(30)15-20(29)13-9-17-7-11-19(28)12-8-17/h3-14,16,28H,2,15H2,1H3
InChIKeyIWJTWIOWCLFFMC-UHFFFAOYSA-N
XLogP3.40
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 1-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]triazole-4-carboxylate (CID 67106194) is ethyl 1-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]triazole-4-carboxylate is CCOC(=O)c1cn(-c2ccccc2C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)nn1.
What is the InChIKey of ethyl 1-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]triazole-4-carboxylate?
The InChIKey is IWJTWIOWCLFFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-2-32-24(31)22-16-27(26-25-22)23-6-4-3-5-18(23)10-14-21(30)15-20(29)13-9-17-7-11-19(28)12-8-17/h3-14,16,28H,2,15H2,1H3.
What are the key properties of ethyl 1-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]triazole-4-carboxylate?
ethyl 1-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]triazole-4-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]triazole-4-carboxylate is sourced from PubChem (CID 67106194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).