3-pentanoyl-6-(2-phenylethyl)-1H-quinolin-4-one

C22H23NO2 — CID 44560565

IUPAC3-pentanoyl-6-(2-phenylethyl)-1H-quinolin-4-one
SMILESCCCCC(=O)c1c[nH]c2ccc(CCc3ccccc3)cc2c1=O
InChIInChI=1S/C22H23NO2/c1-2-3-9-21(24)19-15-23-20-13-12-17(14-18(20)22(19)25)11-10-16-7-5-4-6-8-16/h4-8,12-15H,2-3,9-11H2,1H3,(H,23,25)
InChIKeyULMLVGYYGWVNSC-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.69
Rot. Bonds7

About 3-pentanoyl-6-(2-phenylethyl)-1H-quinolin-4-one

3-pentanoyl-6-(2-phenylethyl)-1H-quinolin-4-one (PubChem CID 44560565) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-pentanoyl-6-(2-phenylethyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name3-pentanoyl-6-(2-phenylethyl)-1H-quinolin-4-one
PubChem CID44560565
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name3-pentanoyl-6-(2-phenylethyl)-1H-quinolin-4-one
SMILESCCCCC(=O)c1c[nH]c2ccc(CCc3ccccc3)cc2c1=O
InChIInChI=1S/C22H23NO2/c1-2-3-9-21(24)19-15-23-20-13-12-17(14-18(20)22(19)25)11-10-16-7-5-4-6-8-16/h4-8,12-15H,2-3,9-11H2,1H3,(H,23,25)
InChIKeyULMLVGYYGWVNSC-UHFFFAOYSA-N
XLogP4.69
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Hydroxyquinoline
CID 69141
C.I. Solvent Blue 35
CID 3766139
2-Heptyl-4-hydroxyquinoline
CID 164974
Solvent Red 111
CID 6706
2-Phenyl-4-oxohydroquinoline
CID 161091
Aurachin D
CID 6124753
2-Undecyl-4(1H)-quinolone
CID 10063343
2-Methyl-acridone
CID 419818
2-(2-Nonenyl)-3-methylquinolin-4(1H)-one
CID 10401590
Shellfish, unspecified
CID 584435
Solvent Blue 14
CID 75847
6-Methyl-2-(trifluoromethyl)-4-quinolinol
CID 2775088

Frequently Asked Questions

What is the IUPAC name of 3-pentanoyl-6-(2-phenylethyl)-1H-quinolin-4-one?
The IUPAC name of 3-pentanoyl-6-(2-phenylethyl)-1H-quinolin-4-one (CID 44560565) is 3-pentanoyl-6-(2-phenylethyl)-1H-quinolin-4-one.
What is the SMILES notation for 3-pentanoyl-6-(2-phenylethyl)-1H-quinolin-4-one?
The canonical SMILES for 3-pentanoyl-6-(2-phenylethyl)-1H-quinolin-4-one is CCCCC(=O)c1c[nH]c2ccc(CCc3ccccc3)cc2c1=O.
What is the InChIKey of 3-pentanoyl-6-(2-phenylethyl)-1H-quinolin-4-one?
The InChIKey is ULMLVGYYGWVNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-2-3-9-21(24)19-15-23-20-13-12-17(14-18(20)22(19)25)11-10-16-7-5-4-6-8-16/h4-8,12-15H,2-3,9-11H2,1H3,(H,23,25).
What are the key properties of 3-pentanoyl-6-(2-phenylethyl)-1H-quinolin-4-one?
3-pentanoyl-6-(2-phenylethyl)-1H-quinolin-4-one has a molecular weight of 333.43 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentanoyl-6-(2-phenylethyl)-1H-quinolin-4-one is sourced from PubChem (CID 44560565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).