phenacyl 4-oxo-4-(quinolin-8-ylamino)butanoate

C21H18N2O4 — CID 2166108

IUPACphenacyl 4-oxo-4-(quinolin-8-ylamino)butanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccccc1)Nc1cccc2cccnc12
InChIInChI=1S/C21H18N2O4/c24-18(15-6-2-1-3-7-15)14-27-20(26)12-11-19(25)23-17-10-4-8-16-9-5-13-22-21(16)17/h1-10,13H,11-12,14H2,(H,23,25)
InChIKeyWZQRISQUPJKGGA-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.38
Rot. Bonds7

About phenacyl 4-oxo-4-(quinolin-8-ylamino)butanoate

phenacyl 4-oxo-4-(quinolin-8-ylamino)butanoate (PubChem CID 2166108) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is phenacyl 4-oxo-4-(quinolin-8-ylamino)butanoate.

Molecular Properties

Compound Namephenacyl 4-oxo-4-(quinolin-8-ylamino)butanoate
PubChem CID2166108
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Namephenacyl 4-oxo-4-(quinolin-8-ylamino)butanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccccc1)Nc1cccc2cccnc12
InChIInChI=1S/C21H18N2O4/c24-18(15-6-2-1-3-7-15)14-27-20(26)12-11-19(25)23-17-10-4-8-16-9-5-13-22-21(16)17/h1-10,13H,11-12,14H2,(H,23,25)
InChIKeyWZQRISQUPJKGGA-UHFFFAOYSA-N
XLogP3.38
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenacyl 4-oxo-4-(quinolin-8-ylamino)butanoate?
The IUPAC name of phenacyl 4-oxo-4-(quinolin-8-ylamino)butanoate (CID 2166108) is phenacyl 4-oxo-4-(quinolin-8-ylamino)butanoate.
What is the SMILES notation for phenacyl 4-oxo-4-(quinolin-8-ylamino)butanoate?
The canonical SMILES for phenacyl 4-oxo-4-(quinolin-8-ylamino)butanoate is O=C(CCC(=O)OCC(=O)c1ccccc1)Nc1cccc2cccnc12.
What is the InChIKey of phenacyl 4-oxo-4-(quinolin-8-ylamino)butanoate?
The InChIKey is WZQRISQUPJKGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-18(15-6-2-1-3-7-15)14-27-20(26)12-11-19(25)23-17-10-4-8-16-9-5-13-22-21(16)17/h1-10,13H,11-12,14H2,(H,23,25).
What are the key properties of phenacyl 4-oxo-4-(quinolin-8-ylamino)butanoate?
phenacyl 4-oxo-4-(quinolin-8-ylamino)butanoate has a molecular weight of 362.39 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-oxo-4-(quinolin-8-ylamino)butanoate is sourced from PubChem (CID 2166108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).