ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4,6-triphenyltriazine-5-carboxylate

C28H25N3O5 — CID 14812293

IUPACethyl 5-(2-ethoxy-2-oxoacetyl)-2,4,6-triphenyltriazine-5-carboxylate
SMILESCCOC(=O)C(=O)C1(C(=O)OCC)C(c2ccccc2)=NN(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C28H25N3O5/c1-3-35-26(33)25(32)28(27(34)36-4-2)23(20-14-8-5-9-15-20)29-31(22-18-12-7-13-19-22)30-24(28)21-16-10-6-11-17-21/h5-19H,3-4H2,1-2H3
InChIKeyKLNNDWANGSRVCA-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.00
Rot. Bonds8

About ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4,6-triphenyltriazine-5-carboxylate

ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4,6-triphenyltriazine-5-carboxylate (PubChem CID 14812293) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4,6-triphenyltriazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-ethoxy-2-oxoacetyl)-2,4,6-triphenyltriazine-5-carboxylate
PubChem CID14812293
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Nameethyl 5-(2-ethoxy-2-oxoacetyl)-2,4,6-triphenyltriazine-5-carboxylate
SMILESCCOC(=O)C(=O)C1(C(=O)OCC)C(c2ccccc2)=NN(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C28H25N3O5/c1-3-35-26(33)25(32)28(27(34)36-4-2)23(20-14-8-5-9-15-20)29-31(22-18-12-7-13-19-22)30-24(28)21-16-10-6-11-17-21/h5-19H,3-4H2,1-2H3
InChIKeyKLNNDWANGSRVCA-UHFFFAOYSA-N
XLogP4.00
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4,6-triphenyltriazine-5-carboxylate?
The IUPAC name of ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4,6-triphenyltriazine-5-carboxylate (CID 14812293) is ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4,6-triphenyltriazine-5-carboxylate.
What is the SMILES notation for ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4,6-triphenyltriazine-5-carboxylate?
The canonical SMILES for ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4,6-triphenyltriazine-5-carboxylate is CCOC(=O)C(=O)C1(C(=O)OCC)C(c2ccccc2)=NN(c2ccccc2)N=C1c1ccccc1.
What is the InChIKey of ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4,6-triphenyltriazine-5-carboxylate?
The InChIKey is KLNNDWANGSRVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-3-35-26(33)25(32)28(27(34)36-4-2)23(20-14-8-5-9-15-20)29-31(22-18-12-7-13-19-22)30-24(28)21-16-10-6-11-17-21/h5-19H,3-4H2,1-2H3.
What are the key properties of ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4,6-triphenyltriazine-5-carboxylate?
ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4,6-triphenyltriazine-5-carboxylate has a molecular weight of 483.52 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4,6-triphenyltriazine-5-carboxylate is sourced from PubChem (CID 14812293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).