6-benzyl-3-pentanoyl-1H-quinolin-4-one

C21H21NO2 — CID 44560522

IUPAC6-benzyl-3-pentanoyl-1H-quinolin-4-one
SMILESCCCCC(=O)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O
InChIInChI=1S/C21H21NO2/c1-2-3-9-20(23)18-14-22-19-11-10-16(13-17(19)21(18)24)12-15-7-5-4-6-8-15/h4-8,10-11,13-14H,2-3,9,12H2,1H3,(H,22,24)
InChIKeyTUYGGVAJDAZCIC-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.49
Rot. Bonds6

About 6-benzyl-3-pentanoyl-1H-quinolin-4-one

6-benzyl-3-pentanoyl-1H-quinolin-4-one (PubChem CID 44560522) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 6-benzyl-3-pentanoyl-1H-quinolin-4-one.

Molecular Properties

Compound Name6-benzyl-3-pentanoyl-1H-quinolin-4-one
PubChem CID44560522
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name6-benzyl-3-pentanoyl-1H-quinolin-4-one
SMILESCCCCC(=O)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O
InChIInChI=1S/C21H21NO2/c1-2-3-9-20(23)18-14-22-19-11-10-16(13-17(19)21(18)24)12-15-7-5-4-6-8-15/h4-8,10-11,13-14H,2-3,9,12H2,1H3,(H,22,24)
InChIKeyTUYGGVAJDAZCIC-UHFFFAOYSA-N
XLogP4.49
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-pentanoyl-1H-quinolin-4-one?
The IUPAC name of 6-benzyl-3-pentanoyl-1H-quinolin-4-one (CID 44560522) is 6-benzyl-3-pentanoyl-1H-quinolin-4-one.
What is the SMILES notation for 6-benzyl-3-pentanoyl-1H-quinolin-4-one?
The canonical SMILES for 6-benzyl-3-pentanoyl-1H-quinolin-4-one is CCCCC(=O)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O.
What is the InChIKey of 6-benzyl-3-pentanoyl-1H-quinolin-4-one?
The InChIKey is TUYGGVAJDAZCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-2-3-9-20(23)18-14-22-19-11-10-16(13-17(19)21(18)24)12-15-7-5-4-6-8-15/h4-8,10-11,13-14H,2-3,9,12H2,1H3,(H,22,24).
What are the key properties of 6-benzyl-3-pentanoyl-1H-quinolin-4-one?
6-benzyl-3-pentanoyl-1H-quinolin-4-one has a molecular weight of 319.40 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-pentanoyl-1H-quinolin-4-one is sourced from PubChem (CID 44560522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).