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

C21H22ClNO2 — CID 44568082

IUPAC2-(4-chlorophenyl)-4,4-dipropylisoquinoline-1,3-dione
SMILESCCCC1(CCC)C(=O)N(c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C21H22ClNO2/c1-3-13-21(14-4-2)18-8-6-5-7-17(18)19(24)23(20(21)25)16-11-9-15(22)10-12-16/h5-12H,3-4,13-14H2,1-2H3
InChIKeyCISKBKRHBBMINT-UHFFFAOYSA-N
MW355.87 g/mol
LogP5.36
Rot. Bonds5

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

2-(4-chlorophenyl)-4,4-dipropylisoquinoline-1,3-dione (PubChem CID 44568082) has the molecular formula C21H22ClNO2 and a molecular weight of 355.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4,4-dipropylisoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4,4-dipropylisoquinoline-1,3-dione
PubChem CID44568082
Molecular FormulaC21H22ClNO2
Molecular Weight355.87 g/mol
Exact Mass355.13
IUPAC Name2-(4-chlorophenyl)-4,4-dipropylisoquinoline-1,3-dione
SMILESCCCC1(CCC)C(=O)N(c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C21H22ClNO2/c1-3-13-21(14-4-2)18-8-6-5-7-17(18)19(24)23(20(21)25)16-11-9-15(22)10-12-16/h5-12H,3-4,13-14H2,1-2H3
InChIKeyCISKBKRHBBMINT-UHFFFAOYSA-N
XLogP5.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.87
LogP ≤ 55.36
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-dipropylisoquinoline-1,3-dione?
The IUPAC name of 2-(4-chlorophenyl)-4,4-dipropylisoquinoline-1,3-dione (CID 44568082) is 2-(4-chlorophenyl)-4,4-dipropylisoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-chlorophenyl)-4,4-dipropylisoquinoline-1,3-dione?
The canonical SMILES for 2-(4-chlorophenyl)-4,4-dipropylisoquinoline-1,3-dione is CCCC1(CCC)C(=O)N(c2ccc(Cl)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-(4-chlorophenyl)-4,4-dipropylisoquinoline-1,3-dione?
The InChIKey is CISKBKRHBBMINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO2/c1-3-13-21(14-4-2)18-8-6-5-7-17(18)19(24)23(20(21)25)16-11-9-15(22)10-12-16/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-4,4-dipropylisoquinoline-1,3-dione?
2-(4-chlorophenyl)-4,4-dipropylisoquinoline-1,3-dione has a molecular weight of 355.87 g/mol, XLogP of 5.36, 5 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-dipropylisoquinoline-1,3-dione is sourced from PubChem (CID 44568082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).