2-[(4-chlorophenyl)methoxy]-4H-isoquinoline-1,3-dione

C16H12ClNO3 — CID 1483615

IUPAC2-[(4-chlorophenyl)methoxy]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1OCc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO3/c17-13-7-5-11(6-8-13)10-21-18-15(19)9-12-3-1-2-4-14(12)16(18)20/h1-8H,9-10H2
InChIKeyFZBHGQAHNSPNBI-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.00
Rot. Bonds3

About 2-[(4-chlorophenyl)methoxy]-4H-isoquinoline-1,3-dione

2-[(4-chlorophenyl)methoxy]-4H-isoquinoline-1,3-dione (PubChem CID 1483615) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methoxy]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methoxy]-4H-isoquinoline-1,3-dione
PubChem CID1483615
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name2-[(4-chlorophenyl)methoxy]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1OCc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO3/c17-13-7-5-11(6-8-13)10-21-18-15(19)9-12-3-1-2-4-14(12)16(18)20/h1-8H,9-10H2
InChIKeyFZBHGQAHNSPNBI-UHFFFAOYSA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)methoxy]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[(4-chlorophenyl)methoxy]-4H-isoquinoline-1,3-dione (CID 1483615) is 2-[(4-chlorophenyl)methoxy]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(4-chlorophenyl)methoxy]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[(4-chlorophenyl)methoxy]-4H-isoquinoline-1,3-dione is O=C1Cc2ccccc2C(=O)N1OCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methoxy]-4H-isoquinoline-1,3-dione?
The InChIKey is FZBHGQAHNSPNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c17-13-7-5-11(6-8-13)10-21-18-15(19)9-12-3-1-2-4-14(12)16(18)20/h1-8H,9-10H2.
What are the key properties of 2-[(4-chlorophenyl)methoxy]-4H-isoquinoline-1,3-dione?
2-[(4-chlorophenyl)methoxy]-4H-isoquinoline-1,3-dione has a molecular weight of 301.73 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methoxy]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 1483615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).