ethyl 3-oxo-5-(1-trityltriazol-4-yl)pentanoate

C28H27N3O3 — CID 22452734

IUPACethyl 3-oxo-5-(1-trityltriazol-4-yl)pentanoate
SMILESCCOC(=O)CC(=O)CCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nn1
InChIInChI=1S/C28H27N3O3/c1-2-34-27(33)20-26(32)19-18-25-21-31(30-29-25)28(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,21H,2,18-20H2,1H3
InChIKeyOGAITNLJXZXZCT-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.57
Rot. Bonds10

About ethyl 3-oxo-5-(1-trityltriazol-4-yl)pentanoate

ethyl 3-oxo-5-(1-trityltriazol-4-yl)pentanoate (PubChem CID 22452734) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl 3-oxo-5-(1-trityltriazol-4-yl)pentanoate.

Molecular Properties

Compound Nameethyl 3-oxo-5-(1-trityltriazol-4-yl)pentanoate
PubChem CID22452734
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Nameethyl 3-oxo-5-(1-trityltriazol-4-yl)pentanoate
SMILESCCOC(=O)CC(=O)CCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nn1
InChIInChI=1S/C28H27N3O3/c1-2-34-27(33)20-26(32)19-18-25-21-31(30-29-25)28(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,21H,2,18-20H2,1H3
InChIKeyOGAITNLJXZXZCT-UHFFFAOYSA-N
XLogP4.57
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-5-(1-trityltriazol-4-yl)pentanoate?
The IUPAC name of ethyl 3-oxo-5-(1-trityltriazol-4-yl)pentanoate (CID 22452734) is ethyl 3-oxo-5-(1-trityltriazol-4-yl)pentanoate.
What is the SMILES notation for ethyl 3-oxo-5-(1-trityltriazol-4-yl)pentanoate?
The canonical SMILES for ethyl 3-oxo-5-(1-trityltriazol-4-yl)pentanoate is CCOC(=O)CC(=O)CCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nn1.
What is the InChIKey of ethyl 3-oxo-5-(1-trityltriazol-4-yl)pentanoate?
The InChIKey is OGAITNLJXZXZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-2-34-27(33)20-26(32)19-18-25-21-31(30-29-25)28(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,21H,2,18-20H2,1H3.
What are the key properties of ethyl 3-oxo-5-(1-trityltriazol-4-yl)pentanoate?
ethyl 3-oxo-5-(1-trityltriazol-4-yl)pentanoate has a molecular weight of 453.54 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-5-(1-trityltriazol-4-yl)pentanoate is sourced from PubChem (CID 22452734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).