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

C24H16F3NO2 — CID 25058404

IUPAC(3-phenylisoquinolin-4-yl)methyl 4-(trifluoromethyl)benzoate
SMILESO=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H16F3NO2/c25-24(26,27)19-12-10-17(11-13-19)23(29)30-15-21-20-9-5-4-8-18(20)14-28-22(21)16-6-2-1-3-7-16/h1-14H,15H2
InChIKeyMBCAELRTHRTUDA-UHFFFAOYSA-N
MW407.39 g/mol
LogP6.28
Rot. Bonds4

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

(3-phenylisoquinolin-4-yl)methyl 4-(trifluoromethyl)benzoate (PubChem CID 25058404) has the molecular formula C24H16F3NO2 and a molecular weight of 407.39 g/mol. Its IUPAC name is (3-phenylisoquinolin-4-yl)methyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(3-phenylisoquinolin-4-yl)methyl 4-(trifluoromethyl)benzoate
PubChem CID25058404
Molecular FormulaC24H16F3NO2
Molecular Weight407.39 g/mol
Exact Mass407.11
IUPAC Name(3-phenylisoquinolin-4-yl)methyl 4-(trifluoromethyl)benzoate
SMILESO=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H16F3NO2/c25-24(26,27)19-12-10-17(11-13-19)23(29)30-15-21-20-9-5-4-8-18(20)14-28-22(21)16-6-2-1-3-7-16/h1-14H,15H2
InChIKeyMBCAELRTHRTUDA-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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Related Compounds

Methyl 6-pyridin-3-yl-2-naphthoate
CID 11594132
Benzoic acid 4-isoquinolin-1-yl-1-phenethyl-piperidin-4-yl ester
CID 319767
Galle-Donau
CID 202234
Methyl Isoquinoline-4-carboxylate
CID 11830161
Isoquinolin-1-yl(phenyl)methyl benzoate
CID 230508
(3-Phenyl-4-isoquinolinyl)methyl 2-(trifluoromethyl)benzoate
CID 25058399
(3-Phenylisoquinolin-4-yl)methyl 2-methoxybenzoate
CID 25058402
[3-(3-Methoxyphenyl)isoquinolin-4-yl]methyl 4-tert-butylbenzoate
CID 44142544
[3-(3-Methoxyphenyl)isoquinolin-4-yl]methyl 4-fluorobenzoate
CID 44142547
Methyl 4-(7-fluoro-3-phenylisoquinolin-4-yl)benzoate
CID 44142567
Ethyl 6-(4-butylphenyl)quinoline-3-carboxylate
CID 168298910
1-(1-Isoquinolyl)-2-methylpropyl benzoate
CID 2825155

Frequently Asked Questions

What is the IUPAC name of (3-phenylisoquinolin-4-yl)methyl 4-(trifluoromethyl)benzoate?
The IUPAC name of (3-phenylisoquinolin-4-yl)methyl 4-(trifluoromethyl)benzoate (CID 25058404) is (3-phenylisoquinolin-4-yl)methyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for (3-phenylisoquinolin-4-yl)methyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for (3-phenylisoquinolin-4-yl)methyl 4-(trifluoromethyl)benzoate is O=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3-phenylisoquinolin-4-yl)methyl 4-(trifluoromethyl)benzoate?
The InChIKey is MBCAELRTHRTUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3NO2/c25-24(26,27)19-12-10-17(11-13-19)23(29)30-15-21-20-9-5-4-8-18(20)14-28-22(21)16-6-2-1-3-7-16/h1-14H,15H2.
What are the key properties of (3-phenylisoquinolin-4-yl)methyl 4-(trifluoromethyl)benzoate?
(3-phenylisoquinolin-4-yl)methyl 4-(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 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 25058404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).