1-butyl-3-chloro-3-phenylquinoline-2,4-dione

C19H18ClNO2 — CID 2780323

IUPAC1-butyl-3-chloro-3-phenylquinoline-2,4-dione
SMILESCCCCN1C(=O)C(Cl)(c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C19H18ClNO2/c1-2-3-13-21-16-12-8-7-11-15(16)17(22)19(20,18(21)23)14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3
InChIKeyNZYAECGZQIFRAS-UHFFFAOYSA-N
MW327.81 g/mol
LogP4.15
Rot. Bonds4

About 1-butyl-3-chloro-3-phenylquinoline-2,4-dione

1-butyl-3-chloro-3-phenylquinoline-2,4-dione (PubChem CID 2780323) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is 1-butyl-3-chloro-3-phenylquinoline-2,4-dione.

Molecular Properties

Compound Name1-butyl-3-chloro-3-phenylquinoline-2,4-dione
PubChem CID2780323
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Name1-butyl-3-chloro-3-phenylquinoline-2,4-dione
SMILESCCCCN1C(=O)C(Cl)(c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C19H18ClNO2/c1-2-3-13-21-16-12-8-7-11-15(16)17(22)19(20,18(21)23)14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3
InChIKeyNZYAECGZQIFRAS-UHFFFAOYSA-N
XLogP4.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 54.15
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

(3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione
CID 7003892
1-butyl-3-chloro-3-ethylquinoline-2,4-dione
CID 2786540
1-benzyl-3-butyl-3-chloroquinoline-2,4-dione
CID 139216410
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-methylidenequinoline-2,4-dione
CID 59034241
(1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one
CID 59869602
1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione
CID 10354602
(3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione
CID 7067612
5-butyl-3,3-dimethyl-1,2-dihydro-1,5-benzodiazepin-4-one
CID 117015905
1-butyl-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888241
3-acetyl-1-butylquinoline-2,4-dione
CID 172882981

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-chloro-3-phenylquinoline-2,4-dione?
The IUPAC name of 1-butyl-3-chloro-3-phenylquinoline-2,4-dione (CID 2780323) is 1-butyl-3-chloro-3-phenylquinoline-2,4-dione.
What is the SMILES notation for 1-butyl-3-chloro-3-phenylquinoline-2,4-dione?
The canonical SMILES for 1-butyl-3-chloro-3-phenylquinoline-2,4-dione is CCCCN1C(=O)C(Cl)(c2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of 1-butyl-3-chloro-3-phenylquinoline-2,4-dione?
The InChIKey is NZYAECGZQIFRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO2/c1-2-3-13-21-16-12-8-7-11-15(16)17(22)19(20,18(21)23)14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3.
What are the key properties of 1-butyl-3-chloro-3-phenylquinoline-2,4-dione?
1-butyl-3-chloro-3-phenylquinoline-2,4-dione has a molecular weight of 327.81 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-chloro-3-phenylquinoline-2,4-dione is sourced from PubChem (CID 2780323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).