1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione

C20H21NO3 — CID 12033042

IUPAC1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione
SMILESCCCCC1(O)C(=O)c2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H21NO3/c1-2-3-13-20(24)18(22)16-11-7-8-12-17(16)21(19(20)23)14-15-9-5-4-6-10-15/h4-12,24H,2-3,13-14H2,1H3
InChIKeySAEZPHVRXHPVHB-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.34
Rot. Bonds5

About 1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione

1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione (PubChem CID 12033042) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione
PubChem CID12033042
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione
SMILESCCCCC1(O)C(=O)c2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H21NO3/c1-2-3-13-20(24)18(22)16-11-7-8-12-17(16)21(19(20)23)14-15-9-5-4-6-10-15/h4-12,24H,2-3,13-14H2,1H3
InChIKeySAEZPHVRXHPVHB-UHFFFAOYSA-N
XLogP3.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-butyl-3-chloroquinoline-2,4-dione
CID 139216410
1,3-dibenzyl-3-hydroxyquinoline-2,4-dione
CID 11428277
(3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione
CID 7067612
3-heptyl-3-hydroxy-1-methylquinoline-2,4-dione
CID 2794541
[2-(1-benzyl-3-butyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium
CID 102381883
5-benzyl-3a-butyl-1-fluorofuro[2,3-c]quinoline-2,4-dione
CID 102381886
1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 175205314
1-butyl-3-chloro-3-phenylquinoline-2,4-dione
CID 2780323
(3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione
CID 7003892
(3R)-1-benzyl-3-hydroxy-3-[(2S)-octan-2-yl]indol-2-one
CID 134947968
(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one
CID 9177438
3-butyl-3-chloro-1-phenylquinoline-2,4-dione
CID 15034501

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione?
The IUPAC name of 1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione (CID 12033042) is 1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione.
What is the SMILES notation for 1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione?
The canonical SMILES for 1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione is CCCCC1(O)C(=O)c2ccccc2N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione?
The InChIKey is SAEZPHVRXHPVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-2-3-13-20(24)18(22)16-11-7-8-12-17(16)21(19(20)23)14-15-9-5-4-6-10-15/h4-12,24H,2-3,13-14H2,1H3.
What are the key properties of 1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione?
1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione has a molecular weight of 323.39 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione is sourced from PubChem (CID 12033042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).