6-[[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione

C24H15F6NO3 — CID 118732930

IUPAC6-[[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3)ccc2C(=O)N1O
InChIInChI=1S/C24H15F6NO3/c25-23(26,27)17-6-8-18(20(12-17)24(28,29)30)15-4-1-13(2-5-15)9-14-3-7-19-16(10-14)11-21(32)31(34)22(19)33/h1-8,10,12,34H,9,11H2
InChIKeyDQGUXVBONUSNHE-UHFFFAOYSA-N
MW479.38 g/mol
LogP5.90
Rot. Bonds3

About 6-[[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione

6-[[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione (PubChem CID 118732930) has the molecular formula C24H15F6NO3 and a molecular weight of 479.38 g/mol. Its IUPAC name is 6-[[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione
PubChem CID118732930
Molecular FormulaC24H15F6NO3
Molecular Weight479.38 g/mol
Exact Mass479.10
IUPAC Name6-[[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3)ccc2C(=O)N1O
InChIInChI=1S/C24H15F6NO3/c25-23(26,27)17-6-8-18(20(12-17)24(28,29)30)15-4-1-13(2-5-15)9-14-3-7-19-16(10-14)11-21(32)31(34)22(19)33/h1-8,10,12,34H,9,11H2
InChIKeyDQGUXVBONUSNHE-UHFFFAOYSA-N
XLogP5.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.38
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione?
The IUPAC name of 6-[[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione (CID 118732930) is 6-[[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 6-[[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione?
The canonical SMILES for 6-[[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione is O=C1Cc2cc(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3)ccc2C(=O)N1O.
What is the InChIKey of 6-[[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione?
The InChIKey is DQGUXVBONUSNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F6NO3/c25-23(26,27)17-6-8-18(20(12-17)24(28,29)30)15-4-1-13(2-5-15)9-14-3-7-19-16(10-14)11-21(32)31(34)22(19)33/h1-8,10,12,34H,9,11H2.
What are the key properties of 6-[[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione?
6-[[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione has a molecular weight of 479.38 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 118732930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).