ethyl 4-acetamido-5-oxo-5-(4-phenylphenyl)pentanoate

C21H23NO4 — CID 162415590

IUPACethyl 4-acetamido-5-oxo-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)CCC(NC(C)=O)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H23NO4/c1-3-26-20(24)14-13-19(22-15(2)23)21(25)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,19H,3,13-14H2,1-2H3,(H,22,23)
InChIKeyJZOCHPDFGHUZCN-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.38
Rot. Bonds8

About ethyl 4-acetamido-5-oxo-5-(4-phenylphenyl)pentanoate

ethyl 4-acetamido-5-oxo-5-(4-phenylphenyl)pentanoate (PubChem CID 162415590) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl 4-acetamido-5-oxo-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl 4-acetamido-5-oxo-5-(4-phenylphenyl)pentanoate
PubChem CID162415590
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Nameethyl 4-acetamido-5-oxo-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)CCC(NC(C)=O)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H23NO4/c1-3-26-20(24)14-13-19(22-15(2)23)21(25)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,19H,3,13-14H2,1-2H3,(H,22,23)
InChIKeyJZOCHPDFGHUZCN-UHFFFAOYSA-N
XLogP3.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetamido-5-oxo-5-(4-phenylphenyl)pentanoate?
The IUPAC name of ethyl 4-acetamido-5-oxo-5-(4-phenylphenyl)pentanoate (CID 162415590) is ethyl 4-acetamido-5-oxo-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for ethyl 4-acetamido-5-oxo-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for ethyl 4-acetamido-5-oxo-5-(4-phenylphenyl)pentanoate is CCOC(=O)CCC(NC(C)=O)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-acetamido-5-oxo-5-(4-phenylphenyl)pentanoate?
The InChIKey is JZOCHPDFGHUZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-26-20(24)14-13-19(22-15(2)23)21(25)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,19H,3,13-14H2,1-2H3,(H,22,23).
What are the key properties of ethyl 4-acetamido-5-oxo-5-(4-phenylphenyl)pentanoate?
ethyl 4-acetamido-5-oxo-5-(4-phenylphenyl)pentanoate has a molecular weight of 353.42 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetamido-5-oxo-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 162415590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).