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

C19H18ClNO2 — CID 15034501

IUPAC3-butyl-3-chloro-1-phenylquinoline-2,4-dione
SMILESCCCCC1(Cl)C(=O)c2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C19H18ClNO2/c1-2-3-13-19(20)17(22)15-11-7-8-12-16(15)21(18(19)23)14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3
InChIKeyNMJPAKMSCZGHHZ-UHFFFAOYSA-N
MW327.81 g/mol
LogP4.72
Rot. Bonds4

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

3-butyl-3-chloro-1-phenylquinoline-2,4-dione (PubChem CID 15034501) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is 3-butyl-3-chloro-1-phenylquinoline-2,4-dione.

Molecular Properties

Compound Name3-butyl-3-chloro-1-phenylquinoline-2,4-dione
PubChem CID15034501
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Name3-butyl-3-chloro-1-phenylquinoline-2,4-dione
SMILESCCCCC1(Cl)C(=O)c2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C19H18ClNO2/c1-2-3-13-19(20)17(22)15-11-7-8-12-16(15)21(18(19)23)14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3
InChIKeyNMJPAKMSCZGHHZ-UHFFFAOYSA-N
XLogP4.72
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 ≤ 54.72
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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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-chloro-1-phenylquinoline-2,4-dione?
The IUPAC name of 3-butyl-3-chloro-1-phenylquinoline-2,4-dione (CID 15034501) is 3-butyl-3-chloro-1-phenylquinoline-2,4-dione.
What is the SMILES notation for 3-butyl-3-chloro-1-phenylquinoline-2,4-dione?
The canonical SMILES for 3-butyl-3-chloro-1-phenylquinoline-2,4-dione is CCCCC1(Cl)C(=O)c2ccccc2N(c2ccccc2)C1=O.
What is the InChIKey of 3-butyl-3-chloro-1-phenylquinoline-2,4-dione?
The InChIKey is NMJPAKMSCZGHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO2/c1-2-3-13-19(20)17(22)15-11-7-8-12-16(15)21(18(19)23)14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3.
What are the key properties of 3-butyl-3-chloro-1-phenylquinoline-2,4-dione?
3-butyl-3-chloro-1-phenylquinoline-2,4-dione has a molecular weight of 327.81 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-chloro-1-phenylquinoline-2,4-dione is sourced from PubChem (CID 15034501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).