5-[[(8-hydroxy-7-prop-1-enylquinolin-5-yl)methyl-(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-7-prop-1-enylquinolin-8-ol

C34H30F3N3O2 — CID 67443542

IUPAC5-[[(8-hydroxy-7-prop-1-enylquinolin-5-yl)methyl-(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-7-prop-1-enylquinolin-8-ol
SMILESCC=Cc1cc(CN(Cc2cc(C=CC)c(O)c3ncccc23)C(c2ccccc2)C(F)(F)F)c2cccnc2c1O
InChIInChI=1S/C34H30F3N3O2/c1-3-10-23-18-25(27-14-8-16-38-29(27)31(23)41)20-40(33(34(35,36)37)22-12-6-5-7-13-22)21-26-19-24(11-4-2)32(42)30-28(26)15-9-17-39-30/h3-19,33,41-42H,20-21H2,1-2H3
InChIKeyQLWUMIBHHRHJKY-UHFFFAOYSA-N
MW569.63 g/mol
LogP8.57
Rot. Bonds8

About 5-[[(8-hydroxy-7-prop-1-enylquinolin-5-yl)methyl-(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-7-prop-1-enylquinolin-8-ol

5-[[(8-hydroxy-7-prop-1-enylquinolin-5-yl)methyl-(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-7-prop-1-enylquinolin-8-ol (PubChem CID 67443542) has the molecular formula C34H30F3N3O2 and a molecular weight of 569.63 g/mol. Its IUPAC name is 5-[[(8-hydroxy-7-prop-1-enylquinolin-5-yl)methyl-(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-7-prop-1-enylquinolin-8-ol.

Molecular Properties

Compound Name5-[[(8-hydroxy-7-prop-1-enylquinolin-5-yl)methyl-(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-7-prop-1-enylquinolin-8-ol
PubChem CID67443542
Molecular FormulaC34H30F3N3O2
Molecular Weight569.63 g/mol
Exact Mass569.23
IUPAC Name5-[[(8-hydroxy-7-prop-1-enylquinolin-5-yl)methyl-(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-7-prop-1-enylquinolin-8-ol
SMILESCC=Cc1cc(CN(Cc2cc(C=CC)c(O)c3ncccc23)C(c2ccccc2)C(F)(F)F)c2cccnc2c1O
InChIInChI=1S/C34H30F3N3O2/c1-3-10-23-18-25(27-14-8-16-38-29(27)31(23)41)20-40(33(34(35,36)37)22-12-6-5-7-13-22)21-26-19-24(11-4-2)32(42)30-28(26)15-9-17-39-30/h3-19,33,41-42H,20-21H2,1-2H3
InChIKeyQLWUMIBHHRHJKY-UHFFFAOYSA-N
XLogP8.57
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.63
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(8-hydroxy-7-prop-1-enylquinolin-5-yl)methyl-(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-7-prop-1-enylquinolin-8-ol?
The IUPAC name of 5-[[(8-hydroxy-7-prop-1-enylquinolin-5-yl)methyl-(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-7-prop-1-enylquinolin-8-ol (CID 67443542) is 5-[[(8-hydroxy-7-prop-1-enylquinolin-5-yl)methyl-(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-7-prop-1-enylquinolin-8-ol.
What is the SMILES notation for 5-[[(8-hydroxy-7-prop-1-enylquinolin-5-yl)methyl-(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-7-prop-1-enylquinolin-8-ol?
The canonical SMILES for 5-[[(8-hydroxy-7-prop-1-enylquinolin-5-yl)methyl-(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-7-prop-1-enylquinolin-8-ol is CC=Cc1cc(CN(Cc2cc(C=CC)c(O)c3ncccc23)C(c2ccccc2)C(F)(F)F)c2cccnc2c1O.
What is the InChIKey of 5-[[(8-hydroxy-7-prop-1-enylquinolin-5-yl)methyl-(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-7-prop-1-enylquinolin-8-ol?
The InChIKey is QLWUMIBHHRHJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N3O2/c1-3-10-23-18-25(27-14-8-16-38-29(27)31(23)41)20-40(33(34(35,36)37)22-12-6-5-7-13-22)21-26-19-24(11-4-2)32(42)30-28(26)15-9-17-39-30/h3-19,33,41-42H,20-21H2,1-2H3.
What are the key properties of 5-[[(8-hydroxy-7-prop-1-enylquinolin-5-yl)methyl-(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-7-prop-1-enylquinolin-8-ol?
5-[[(8-hydroxy-7-prop-1-enylquinolin-5-yl)methyl-(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-7-prop-1-enylquinolin-8-ol has a molecular weight of 569.63 g/mol, XLogP of 8.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(8-hydroxy-7-prop-1-enylquinolin-5-yl)methyl-(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-7-prop-1-enylquinolin-8-ol is sourced from PubChem (CID 67443542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).