2-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

C23H18F3NO2 — CID 91604742

IUPAC2-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1cccc(C#Cc3cccc(C(F)(F)F)c3)c1)CCCC2
InChIInChI=1S/C23H18F3NO2/c24-23(25,26)17-7-3-5-15(13-17)11-12-16-6-4-8-18(14-16)27-21(28)19-9-1-2-10-20(19)22(27)29/h3-8,13-14,28-29H,1-2,9-10H2
InChIKeyWSAGVDLUFIVPHV-UHFFFAOYSA-N
MW397.40 g/mol
LogP5.19
Rot. Bonds1

About 2-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

2-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 91604742) has the molecular formula C23H18F3NO2 and a molecular weight of 397.40 g/mol. Its IUPAC name is 2-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID91604742
Molecular FormulaC23H18F3NO2
Molecular Weight397.40 g/mol
Exact Mass397.13
IUPAC Name2-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1cccc(C#Cc3cccc(C(F)(F)F)c3)c1)CCCC2
InChIInChI=1S/C23H18F3NO2/c24-23(25,26)17-7-3-5-15(13-17)11-12-16-6-4-8-18(14-16)27-21(28)19-9-1-2-10-20(19)22(27)29/h3-8,13-14,28-29H,1-2,9-10H2
InChIKeyWSAGVDLUFIVPHV-UHFFFAOYSA-N
XLogP5.19
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol with MolForge

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Related Compounds

bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone
CID 175267709
1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene
CID 102444082
(1S,7S,8R)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91144651
3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2341858
ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 154713790
4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid
CID 57429633
(1R,7R,8R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91322438
1-[(1R,7S)-3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone
CID 91009974
2-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90775079
2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole
CID 58636933
5-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1,2,4-triazine
CID 16736016
3-methyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridine;hydrochloride
CID 67048234

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 91604742) is 2-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is Oc1c2c(c(O)n1-c1cccc(C#Cc3cccc(C(F)(F)F)c3)c1)CCCC2.
What is the InChIKey of 2-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is WSAGVDLUFIVPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO2/c24-23(25,26)17-7-3-5-15(13-17)11-12-16-6-4-8-18(14-16)27-21(28)19-9-1-2-10-20(19)22(27)29/h3-8,13-14,28-29H,1-2,9-10H2.
What are the key properties of 2-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 397.40 g/mol, XLogP of 5.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 91604742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).