4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,3-diol

C31H20F3NO2S — CID 68879218

IUPAC4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,3-diol
SMILESOc1sc2cccc(-c3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)c2c1O
InChIInChI=1S/C31H20F3NO2S/c32-31(33,34)24-13-5-12-23-26(21(17-35-28(23)24)15-18-7-2-1-3-8-18)20-10-4-9-19(16-20)22-11-6-14-25-27(22)29(36)30(37)38-25/h1-14,16-17,36-37H,15H2
InChIKeyFKMNPRRDGVXPJX-UHFFFAOYSA-N
MW527.57 g/mol
LogP8.80
Rot. Bonds4

About 4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,3-diol

4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,3-diol (PubChem CID 68879218) has the molecular formula C31H20F3NO2S and a molecular weight of 527.57 g/mol. Its IUPAC name is 4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,3-diol.

Molecular Properties

Compound Name4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,3-diol
PubChem CID68879218
Molecular FormulaC31H20F3NO2S
Molecular Weight527.57 g/mol
Exact Mass527.12
IUPAC Name4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,3-diol
SMILESOc1sc2cccc(-c3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)c2c1O
InChIInChI=1S/C31H20F3NO2S/c32-31(33,34)24-13-5-12-23-26(21(17-35-28(23)24)15-18-7-2-1-3-8-18)20-10-4-9-19(16-20)22-11-6-14-25-27(22)29(36)30(37)38-25/h1-14,16-17,36-37H,15H2
InChIKeyFKMNPRRDGVXPJX-UHFFFAOYSA-N
XLogP8.80
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,3-diol?
The IUPAC name of 4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,3-diol (CID 68879218) is 4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,3-diol.
What is the SMILES notation for 4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,3-diol?
The canonical SMILES for 4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,3-diol is Oc1sc2cccc(-c3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)c2c1O.
What is the InChIKey of 4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,3-diol?
The InChIKey is FKMNPRRDGVXPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F3NO2S/c32-31(33,34)24-13-5-12-23-26(21(17-35-28(23)24)15-18-7-2-1-3-8-18)20-10-4-9-19(16-20)22-11-6-14-25-27(22)29(36)30(37)38-25/h1-14,16-17,36-37H,15H2.
What are the key properties of 4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,3-diol?
4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,3-diol has a molecular weight of 527.57 g/mol, XLogP of 8.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-benzothiophene-2,3-diol is sourced from PubChem (CID 68879218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).