[2-ethoxy-3-methyl-4-(6-oxo-1H-1,3,5-triazin-2-yl)phenyl] prop-2-enoate

C15H15N3O4 — CID 174820916

IUPAC[2-ethoxy-3-methyl-4-(6-oxo-1H-1,3,5-triazin-2-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ncnc(=O)[nH]2)c(C)c1OCC
InChIInChI=1S/C15H15N3O4/c1-4-12(19)22-11-7-6-10(9(3)13(11)21-5-2)14-16-8-17-15(20)18-14/h4,6-8H,1,5H2,2-3H3,(H,16,17,18,20)
InChIKeyOAKFFFAJBMGBOE-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.63
Rot. Bonds5

About [2-ethoxy-3-methyl-4-(6-oxo-1H-1,3,5-triazin-2-yl)phenyl] prop-2-enoate

[2-ethoxy-3-methyl-4-(6-oxo-1H-1,3,5-triazin-2-yl)phenyl] prop-2-enoate (PubChem CID 174820916) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is [2-ethoxy-3-methyl-4-(6-oxo-1H-1,3,5-triazin-2-yl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-ethoxy-3-methyl-4-(6-oxo-1H-1,3,5-triazin-2-yl)phenyl] prop-2-enoate
PubChem CID174820916
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name[2-ethoxy-3-methyl-4-(6-oxo-1H-1,3,5-triazin-2-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ncnc(=O)[nH]2)c(C)c1OCC
InChIInChI=1S/C15H15N3O4/c1-4-12(19)22-11-7-6-10(9(3)13(11)21-5-2)14-16-8-17-15(20)18-14/h4,6-8H,1,5H2,2-3H3,(H,16,17,18,20)
InChIKeyOAKFFFAJBMGBOE-UHFFFAOYSA-N
XLogP1.63
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-3-methyl-4-(6-oxo-1H-1,3,5-triazin-2-yl)phenyl] prop-2-enoate?
The IUPAC name of [2-ethoxy-3-methyl-4-(6-oxo-1H-1,3,5-triazin-2-yl)phenyl] prop-2-enoate (CID 174820916) is [2-ethoxy-3-methyl-4-(6-oxo-1H-1,3,5-triazin-2-yl)phenyl] prop-2-enoate.
What is the SMILES notation for [2-ethoxy-3-methyl-4-(6-oxo-1H-1,3,5-triazin-2-yl)phenyl] prop-2-enoate?
The canonical SMILES for [2-ethoxy-3-methyl-4-(6-oxo-1H-1,3,5-triazin-2-yl)phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ncnc(=O)[nH]2)c(C)c1OCC.
What is the InChIKey of [2-ethoxy-3-methyl-4-(6-oxo-1H-1,3,5-triazin-2-yl)phenyl] prop-2-enoate?
The InChIKey is OAKFFFAJBMGBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-4-12(19)22-11-7-6-10(9(3)13(11)21-5-2)14-16-8-17-15(20)18-14/h4,6-8H,1,5H2,2-3H3,(H,16,17,18,20).
What are the key properties of [2-ethoxy-3-methyl-4-(6-oxo-1H-1,3,5-triazin-2-yl)phenyl] prop-2-enoate?
[2-ethoxy-3-methyl-4-(6-oxo-1H-1,3,5-triazin-2-yl)phenyl] prop-2-enoate has a molecular weight of 301.30 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-3-methyl-4-(6-oxo-1H-1,3,5-triazin-2-yl)phenyl] prop-2-enoate is sourced from PubChem (CID 174820916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).