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

C20H20ClNO2 — CID 139216410

IUPAC1-benzyl-3-butyl-3-chloroquinoline-2,4-dione
SMILESCCCCC1(Cl)C(=O)c2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H20ClNO2/c1-2-3-13-20(21)18(23)16-11-7-8-12-17(16)22(19(20)24)14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
InChIKeyGGQAEAOTULSETI-UHFFFAOYSA-N
MW341.84 g/mol
LogP4.58
Rot. Bonds5

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

1-benzyl-3-butyl-3-chloroquinoline-2,4-dione (PubChem CID 139216410) has the molecular formula C20H20ClNO2 and a molecular weight of 341.84 g/mol. Its IUPAC name is 1-benzyl-3-butyl-3-chloroquinoline-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-butyl-3-chloroquinoline-2,4-dione
PubChem CID139216410
Molecular FormulaC20H20ClNO2
Molecular Weight341.84 g/mol
Exact Mass341.12
IUPAC Name1-benzyl-3-butyl-3-chloroquinoline-2,4-dione
SMILESCCCCC1(Cl)C(=O)c2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H20ClNO2/c1-2-3-13-20(21)18(23)16-11-7-8-12-17(16)22(19(20)24)14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
InChIKeyGGQAEAOTULSETI-UHFFFAOYSA-N
XLogP4.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione
CID 12033042
3-butyl-3-chloro-1-phenylquinoline-2,4-dione
CID 15034501
1-butyl-3-chloro-3-ethylquinoline-2,4-dione
CID 2786540
5-benzyl-3a-butyl-1-fluorofuro[2,3-c]quinoline-2,4-dione
CID 102381886
[2-(1-benzyl-3-butyl-2,4-dioxoquinolin-3-yl)oxy-2-oxoethyl]-triphenylphosphanium
CID 102381883
1-butyl-3-chloro-3-phenylquinoline-2,4-dione
CID 2780323
(3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione
CID 7003892
1,3-dibenzyl-3-hydroxyquinoline-2,4-dione
CID 11428277
(3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione
CID 7067612
1-benzyl-3-butyl-3H-indol-2-one
CID 134908411
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile
CID 102387405
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-butyl-3-chloroquinoline-2,4-dione?
The IUPAC name of 1-benzyl-3-butyl-3-chloroquinoline-2,4-dione (CID 139216410) is 1-benzyl-3-butyl-3-chloroquinoline-2,4-dione.
What is the SMILES notation for 1-benzyl-3-butyl-3-chloroquinoline-2,4-dione?
The canonical SMILES for 1-benzyl-3-butyl-3-chloroquinoline-2,4-dione is CCCCC1(Cl)C(=O)c2ccccc2N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-3-butyl-3-chloroquinoline-2,4-dione?
The InChIKey is GGQAEAOTULSETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2/c1-2-3-13-20(21)18(23)16-11-7-8-12-17(16)22(19(20)24)14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3.
What are the key properties of 1-benzyl-3-butyl-3-chloroquinoline-2,4-dione?
1-benzyl-3-butyl-3-chloroquinoline-2,4-dione has a molecular weight of 341.84 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-butyl-3-chloroquinoline-2,4-dione is sourced from PubChem (CID 139216410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).