2-(4-chlorophenyl)-4,4-diethylisoquinoline-1,3-dione

C19H18ClNO2 — CID 44568081

IUPAC2-(4-chlorophenyl)-4,4-diethylisoquinoline-1,3-dione
SMILESCCC1(CC)C(=O)N(c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C19H18ClNO2/c1-3-19(4-2)16-8-6-5-7-15(16)17(22)21(18(19)23)14-11-9-13(20)10-12-14/h5-12H,3-4H2,1-2H3
InChIKeyMYYMUYDGAPLQDU-UHFFFAOYSA-N
MW327.81 g/mol
LogP4.58
Rot. Bonds3

About 2-(4-chlorophenyl)-4,4-diethylisoquinoline-1,3-dione

2-(4-chlorophenyl)-4,4-diethylisoquinoline-1,3-dione (PubChem CID 44568081) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4,4-diethylisoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4,4-diethylisoquinoline-1,3-dione
PubChem CID44568081
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Name2-(4-chlorophenyl)-4,4-diethylisoquinoline-1,3-dione
SMILESCCC1(CC)C(=O)N(c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C19H18ClNO2/c1-3-19(4-2)16-8-6-5-7-15(16)17(22)21(18(19)23)14-11-9-13(20)10-12-14/h5-12H,3-4H2,1-2H3
InChIKeyMYYMUYDGAPLQDU-UHFFFAOYSA-N
XLogP4.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4,4-diethylisoquinoline-1,3-dione?
The IUPAC name of 2-(4-chlorophenyl)-4,4-diethylisoquinoline-1,3-dione (CID 44568081) is 2-(4-chlorophenyl)-4,4-diethylisoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-chlorophenyl)-4,4-diethylisoquinoline-1,3-dione?
The canonical SMILES for 2-(4-chlorophenyl)-4,4-diethylisoquinoline-1,3-dione is CCC1(CC)C(=O)N(c2ccc(Cl)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-(4-chlorophenyl)-4,4-diethylisoquinoline-1,3-dione?
The InChIKey is MYYMUYDGAPLQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO2/c1-3-19(4-2)16-8-6-5-7-15(16)17(22)21(18(19)23)14-11-9-13(20)10-12-14/h5-12H,3-4H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-4,4-diethylisoquinoline-1,3-dione?
2-(4-chlorophenyl)-4,4-diethylisoquinoline-1,3-dione has a molecular weight of 327.81 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4,4-diethylisoquinoline-1,3-dione is sourced from PubChem (CID 44568081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).