(3-phenylisoquinolin-4-yl)methyl 2-(trifluoromethyl)benzoate

C24H16F3NO2 — CID 25058399

IUPAC(3-phenylisoquinolin-4-yl)methyl 2-(trifluoromethyl)benzoate
SMILESO=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H16F3NO2/c25-24(26,27)21-13-7-6-12-19(21)23(29)30-15-20-18-11-5-4-10-17(18)14-28-22(20)16-8-2-1-3-9-16/h1-14H,15H2
InChIKeyCKIZZEFLFWBEQB-UHFFFAOYSA-N
MW407.39 g/mol
LogP6.28
Rot. Bonds4

About (3-phenylisoquinolin-4-yl)methyl 2-(trifluoromethyl)benzoate

(3-phenylisoquinolin-4-yl)methyl 2-(trifluoromethyl)benzoate (PubChem CID 25058399) has the molecular formula C24H16F3NO2 and a molecular weight of 407.39 g/mol. Its IUPAC name is (3-phenylisoquinolin-4-yl)methyl 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(3-phenylisoquinolin-4-yl)methyl 2-(trifluoromethyl)benzoate
PubChem CID25058399
Molecular FormulaC24H16F3NO2
Molecular Weight407.39 g/mol
Exact Mass407.11
IUPAC Name(3-phenylisoquinolin-4-yl)methyl 2-(trifluoromethyl)benzoate
SMILESO=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H16F3NO2/c25-24(26,27)21-13-7-6-12-19(21)23(29)30-15-20-18-11-5-4-10-17(18)14-28-22(20)16-8-2-1-3-9-16/h1-14H,15H2
InChIKeyCKIZZEFLFWBEQB-UHFFFAOYSA-N
XLogP6.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.39
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-phenylisoquinolin-4-yl)methyl 2-(trifluoromethyl)benzoate?
The IUPAC name of (3-phenylisoquinolin-4-yl)methyl 2-(trifluoromethyl)benzoate (CID 25058399) is (3-phenylisoquinolin-4-yl)methyl 2-(trifluoromethyl)benzoate.
What is the SMILES notation for (3-phenylisoquinolin-4-yl)methyl 2-(trifluoromethyl)benzoate?
The canonical SMILES for (3-phenylisoquinolin-4-yl)methyl 2-(trifluoromethyl)benzoate is O=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1ccccc1C(F)(F)F.
What is the InChIKey of (3-phenylisoquinolin-4-yl)methyl 2-(trifluoromethyl)benzoate?
The InChIKey is CKIZZEFLFWBEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3NO2/c25-24(26,27)21-13-7-6-12-19(21)23(29)30-15-20-18-11-5-4-10-17(18)14-28-22(20)16-8-2-1-3-9-16/h1-14H,15H2.
What are the key properties of (3-phenylisoquinolin-4-yl)methyl 2-(trifluoromethyl)benzoate?
(3-phenylisoquinolin-4-yl)methyl 2-(trifluoromethyl)benzoate has a molecular weight of 407.39 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylisoquinolin-4-yl)methyl 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 25058399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).