methyl 4-phenyl-1-[4-(trifluoromethyl)phenyl]isoquinoline-3-carboxylate

C24H16F3NO2 — CID 138975362

IUPACmethyl 4-phenyl-1-[4-(trifluoromethyl)phenyl]isoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C24H16F3NO2/c1-30-23(29)22-20(15-7-3-2-4-8-15)18-9-5-6-10-19(18)21(28-22)16-11-13-17(14-12-16)24(25,26)27/h2-14H,1H3
InChIKeyQDOCJUTUMOZTOK-UHFFFAOYSA-N
MW407.39 g/mol
LogP6.37
Rot. Bonds3

About methyl 4-phenyl-1-[4-(trifluoromethyl)phenyl]isoquinoline-3-carboxylate

methyl 4-phenyl-1-[4-(trifluoromethyl)phenyl]isoquinoline-3-carboxylate (PubChem CID 138975362) has the molecular formula C24H16F3NO2 and a molecular weight of 407.39 g/mol. Its IUPAC name is methyl 4-phenyl-1-[4-(trifluoromethyl)phenyl]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-phenyl-1-[4-(trifluoromethyl)phenyl]isoquinoline-3-carboxylate
PubChem CID138975362
Molecular FormulaC24H16F3NO2
Molecular Weight407.39 g/mol
Exact Mass407.11
IUPAC Namemethyl 4-phenyl-1-[4-(trifluoromethyl)phenyl]isoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C24H16F3NO2/c1-30-23(29)22-20(15-7-3-2-4-8-15)18-9-5-6-10-19(18)21(28-22)16-11-13-17(14-12-16)24(25,26)27/h2-14H,1H3
InChIKeyQDOCJUTUMOZTOK-UHFFFAOYSA-N
XLogP6.37
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.39
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-phenyl-1-[4-(trifluoromethyl)phenyl]isoquinoline-3-carboxylate?
The IUPAC name of methyl 4-phenyl-1-[4-(trifluoromethyl)phenyl]isoquinoline-3-carboxylate (CID 138975362) is methyl 4-phenyl-1-[4-(trifluoromethyl)phenyl]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-phenyl-1-[4-(trifluoromethyl)phenyl]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-phenyl-1-[4-(trifluoromethyl)phenyl]isoquinoline-3-carboxylate is COC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)c2ccccc2c1-c1ccccc1.
What is the InChIKey of methyl 4-phenyl-1-[4-(trifluoromethyl)phenyl]isoquinoline-3-carboxylate?
The InChIKey is QDOCJUTUMOZTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3NO2/c1-30-23(29)22-20(15-7-3-2-4-8-15)18-9-5-6-10-19(18)21(28-22)16-11-13-17(14-12-16)24(25,26)27/h2-14H,1H3.
What are the key properties of methyl 4-phenyl-1-[4-(trifluoromethyl)phenyl]isoquinoline-3-carboxylate?
methyl 4-phenyl-1-[4-(trifluoromethyl)phenyl]isoquinoline-3-carboxylate has a molecular weight of 407.39 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenyl-1-[4-(trifluoromethyl)phenyl]isoquinoline-3-carboxylate is sourced from PubChem (CID 138975362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).