1-[3-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

C25H23ClF3NO3 — CID 90248314

IUPAC1-[3-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESOC(COc1cccc(-c2cc(OC(F)(F)F)ccc2Cl)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C25H23ClF3NO3/c26-24-9-8-22(33-25(27,28)29)13-23(24)18-6-3-7-21(12-18)32-16-20(31)15-30-11-10-17-4-1-2-5-19(17)14-30/h1-9,12-13,20,31H,10-11,14-16H2
InChIKeySDWHPKRHWYQCKR-UHFFFAOYSA-N
MW477.91 g/mol
LogP5.70
Rot. Bonds7

About 1-[3-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

1-[3-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 90248314) has the molecular formula C25H23ClF3NO3 and a molecular weight of 477.91 g/mol. Its IUPAC name is 1-[3-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
PubChem CID90248314
Molecular FormulaC25H23ClF3NO3
Molecular Weight477.91 g/mol
Exact Mass477.13
IUPAC Name1-[3-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESOC(COc1cccc(-c2cc(OC(F)(F)F)ccc2Cl)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C25H23ClF3NO3/c26-24-9-8-22(33-25(27,28)29)13-23(24)18-6-3-7-21(12-18)32-16-20(31)15-30-11-10-17-4-1-2-5-19(17)14-30/h1-9,12-13,20,31H,10-11,14-16H2
InChIKeySDWHPKRHWYQCKR-UHFFFAOYSA-N
XLogP5.70
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.91
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[3-chloro-5-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90335271
1-(4-chloro-3-methylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;hydrochloride
CID 2944905
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol
CID 59563455
1-[3-(cyclohepten-1-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 145030830
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol
CID 90335168
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 4084169
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylthieno[3,2-d]pyrazol-3-yl)phenoxy]propan-2-ol
CID 70037857
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 72898065
1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45239451
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 3731246

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The IUPAC name of 1-[3-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 90248314) is 1-[3-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.
What is the SMILES notation for 1-[3-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The canonical SMILES for 1-[3-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is OC(COc1cccc(-c2cc(OC(F)(F)F)ccc2Cl)c1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[3-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The InChIKey is SDWHPKRHWYQCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3NO3/c26-24-9-8-22(33-25(27,28)29)13-23(24)18-6-3-7-21(12-18)32-16-20(31)15-30-11-10-17-4-1-2-5-19(17)14-30/h1-9,12-13,20,31H,10-11,14-16H2.
What are the key properties of 1-[3-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
1-[3-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 477.91 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 90248314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).