3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol

C26H21ClF3NO2 — CID 141274504

IUPAC3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol
SMILESCC(c1ccc(OCc2ccccc2)cc1Cl)C(O)(c1cccc2cnccc12)C(F)(F)F
InChIInChI=1S/C26H21ClF3NO2/c1-17(21-11-10-20(14-24(21)27)33-16-18-6-3-2-4-7-18)25(32,26(28,29)30)23-9-5-8-19-15-31-13-12-22(19)23/h2-15,17,32H,16H2,1H3
InChIKeyVOGWMWVSNXNONU-UHFFFAOYSA-N
MW471.91 g/mol
LogP7.02
Rot. Bonds6

About 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol

3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol (PubChem CID 141274504) has the molecular formula C26H21ClF3NO2 and a molecular weight of 471.91 g/mol. Its IUPAC name is 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol.

Molecular Properties

Compound Name3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol
PubChem CID141274504
Molecular FormulaC26H21ClF3NO2
Molecular Weight471.91 g/mol
Exact Mass471.12
IUPAC Name3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol
SMILESCC(c1ccc(OCc2ccccc2)cc1Cl)C(O)(c1cccc2cnccc12)C(F)(F)F
InChIInChI=1S/C26H21ClF3NO2/c1-17(21-11-10-20(14-24(21)27)33-16-18-6-3-2-4-7-18)25(32,26(28,29)30)23-9-5-8-19-15-31-13-12-22(19)23/h2-15,17,32H,16H2,1H3
InChIKeyVOGWMWVSNXNONU-UHFFFAOYSA-N
XLogP7.02
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.91
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol with MolForge

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Related Compounds

4-(4-((8-(3-(Difluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)-2-methylbutan-2-ol
CID 46933992
(4-Chloro-2-fluorophenyl)-(4-propan-2-yloxyphenyl)-pyridin-3-ylmethanol
CID 56679074
6-((3-Chlorophenoxy)methyl)-8-(3-methoxyphenyl)quinoline
CID 49866270
(4-Chlorophenyl)-(4-propan-2-yloxyphenyl)-pyridin-3-ylmethanol
CID 56658938
(4-Chlorophenyl)-(2-fluoro-4-propan-2-yloxyphenyl)-pyridin-3-ylmethanol
CID 57522241
1-[5-[4-Chloro-3-(trifluoromethyl)phenyl]-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 162674042
1-(4-Chloro-phenoxy)-2-(3-pyridyl)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-ol
CID 75104196
(E)-1-(2-chlorophenyl)-N-methoxy-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]methanimine
CID 76308737
(1R)-N-[[4-chloro-3-[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]phenyl]methyl]-1-naphthalen-1-ylethanamine
CID 11754499
8-Chloro-4-(3-fluoro-4-methoxyphenyl)isoquinoline
CID 18788531
3-[Naphthalen-1-yl-[4-(trifluoromethyl)phenoxy]methyl]pyridine
CID 20485615
1-[1-Hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-isoquinolin-4-ylpiperidin-4-ol
CID 21198118

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol?
The IUPAC name of 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol (CID 141274504) is 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol.
What is the SMILES notation for 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol?
The canonical SMILES for 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol is CC(c1ccc(OCc2ccccc2)cc1Cl)C(O)(c1cccc2cnccc12)C(F)(F)F.
What is the InChIKey of 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol?
The InChIKey is VOGWMWVSNXNONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3NO2/c1-17(21-11-10-20(14-24(21)27)33-16-18-6-3-2-4-7-18)25(32,26(28,29)30)23-9-5-8-19-15-31-13-12-22(19)23/h2-15,17,32H,16H2,1H3.
What are the key properties of 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol?
3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol has a molecular weight of 471.91 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-phenylmethoxyphenyl)-1,1,1-trifluoro-2-isoquinolin-5-ylbutan-2-ol is sourced from PubChem (CID 141274504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).