2-methoxy-4-[6-methoxy-1-oxo-4-[4-(trifluoromethyl)phenyl]isoquinolin-2-yl]benzaldehyde

C25H18F3NO4 — CID 86683793

IUPAC2-methoxy-4-[6-methoxy-1-oxo-4-[4-(trifluoromethyl)phenyl]isoquinolin-2-yl]benzaldehyde
SMILESCOc1ccc2c(=O)n(-c3ccc(C=O)c(OC)c3)cc(-c3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C25H18F3NO4/c1-32-19-9-10-20-21(12-19)22(15-3-6-17(7-4-15)25(26,27)28)13-29(24(20)31)18-8-5-16(14-30)23(11-18)33-2/h3-14H,1-2H3
InChIKeyTVMFJTQTPSBYIK-UHFFFAOYSA-N
MW453.42 g/mol
LogP5.51
Rot. Bonds5

About 2-methoxy-4-[6-methoxy-1-oxo-4-[4-(trifluoromethyl)phenyl]isoquinolin-2-yl]benzaldehyde

2-methoxy-4-[6-methoxy-1-oxo-4-[4-(trifluoromethyl)phenyl]isoquinolin-2-yl]benzaldehyde (PubChem CID 86683793) has the molecular formula C25H18F3NO4 and a molecular weight of 453.42 g/mol. Its IUPAC name is 2-methoxy-4-[6-methoxy-1-oxo-4-[4-(trifluoromethyl)phenyl]isoquinolin-2-yl]benzaldehyde.

Molecular Properties

Compound Name2-methoxy-4-[6-methoxy-1-oxo-4-[4-(trifluoromethyl)phenyl]isoquinolin-2-yl]benzaldehyde
PubChem CID86683793
Molecular FormulaC25H18F3NO4
Molecular Weight453.42 g/mol
Exact Mass453.12
IUPAC Name2-methoxy-4-[6-methoxy-1-oxo-4-[4-(trifluoromethyl)phenyl]isoquinolin-2-yl]benzaldehyde
SMILESCOc1ccc2c(=O)n(-c3ccc(C=O)c(OC)c3)cc(-c3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C25H18F3NO4/c1-32-19-9-10-20-21(12-19)22(15-3-6-17(7-4-15)25(26,27)28)13-29(24(20)31)18-8-5-16(14-30)23(11-18)33-2/h3-14H,1-2H3
InChIKeyTVMFJTQTPSBYIK-UHFFFAOYSA-N
XLogP5.51
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[6-methoxy-1-oxo-4-[4-(trifluoromethyl)phenyl]isoquinolin-2-yl]benzaldehyde?
The IUPAC name of 2-methoxy-4-[6-methoxy-1-oxo-4-[4-(trifluoromethyl)phenyl]isoquinolin-2-yl]benzaldehyde (CID 86683793) is 2-methoxy-4-[6-methoxy-1-oxo-4-[4-(trifluoromethyl)phenyl]isoquinolin-2-yl]benzaldehyde.
What is the SMILES notation for 2-methoxy-4-[6-methoxy-1-oxo-4-[4-(trifluoromethyl)phenyl]isoquinolin-2-yl]benzaldehyde?
The canonical SMILES for 2-methoxy-4-[6-methoxy-1-oxo-4-[4-(trifluoromethyl)phenyl]isoquinolin-2-yl]benzaldehyde is COc1ccc2c(=O)n(-c3ccc(C=O)c(OC)c3)cc(-c3ccc(C(F)(F)F)cc3)c2c1.
What is the InChIKey of 2-methoxy-4-[6-methoxy-1-oxo-4-[4-(trifluoromethyl)phenyl]isoquinolin-2-yl]benzaldehyde?
The InChIKey is TVMFJTQTPSBYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO4/c1-32-19-9-10-20-21(12-19)22(15-3-6-17(7-4-15)25(26,27)28)13-29(24(20)31)18-8-5-16(14-30)23(11-18)33-2/h3-14H,1-2H3.
What are the key properties of 2-methoxy-4-[6-methoxy-1-oxo-4-[4-(trifluoromethyl)phenyl]isoquinolin-2-yl]benzaldehyde?
2-methoxy-4-[6-methoxy-1-oxo-4-[4-(trifluoromethyl)phenyl]isoquinolin-2-yl]benzaldehyde has a molecular weight of 453.42 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[6-methoxy-1-oxo-4-[4-(trifluoromethyl)phenyl]isoquinolin-2-yl]benzaldehyde is sourced from PubChem (CID 86683793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).