2-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione

C23H16F3NO3 — CID 25180260

IUPAC2-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C(=O)N1OCc1ccccc1
InChIInChI=1S/C23H16F3NO3/c24-23(25,26)19-10-8-16(9-11-19)17-6-7-18-13-21(28)27(22(29)20(18)12-17)30-14-15-4-2-1-3-5-15/h1-12H,13-14H2
InChIKeyXQSVQTXNDZJTQT-UHFFFAOYSA-N
MW411.38 g/mol
LogP5.03
Rot. Bonds4

About 2-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione

2-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione (PubChem CID 25180260) has the molecular formula C23H16F3NO3 and a molecular weight of 411.38 g/mol. Its IUPAC name is 2-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione
PubChem CID25180260
Molecular FormulaC23H16F3NO3
Molecular Weight411.38 g/mol
Exact Mass411.11
IUPAC Name2-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C(=O)N1OCc1ccccc1
InChIInChI=1S/C23H16F3NO3/c24-23(25,26)19-10-8-16(9-11-19)17-6-7-18-13-21(28)27(22(29)20(18)12-17)30-14-15-4-2-1-3-5-15/h1-12H,13-14H2
InChIKeyXQSVQTXNDZJTQT-UHFFFAOYSA-N
XLogP5.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(2,4-difluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione
CID 118732919
2-hydroxy-6-[(4-phenylphenyl)methyl]-4H-isoquinoline-1,3-dione
CID 118732921
CID 118732929
CID 118732929
2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-1,3-dione
CID 129907225
2-hydroxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione
CID 25180650
2-hydroxy-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinoline-1,3-dione
CID 118732918
6-[[4-(4-fluorophenyl)phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione
CID 118732923
CID 118732930
CID 118732930
6-([1,1'-Biphenyl]-3-yl)-2-hydroxyisoquinoline-1,3(2H,4H)-dione
CID 57393626
2-hydroxy-6-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione
CID 57397168
1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl benzoate
CID 961400
2-(Benzyloxy)isoquinoline-1,3(2H,4H)-dione
CID 25180651

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione (CID 25180260) is 2-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione is O=C1Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C(=O)N1OCc1ccccc1.
What is the InChIKey of 2-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione?
The InChIKey is XQSVQTXNDZJTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO3/c24-23(25,26)19-10-8-16(9-11-19)17-6-7-18-13-21(28)27(22(29)20(18)12-17)30-14-15-4-2-1-3-5-15/h1-12H,13-14H2.
What are the key properties of 2-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione?
2-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione has a molecular weight of 411.38 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 25180260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).