3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenol;2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid

C43H32F6N2O4 — CID 87928684

IUPAC3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenol;2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(O)c1.Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C26H20F3NO3.C17H12F3NO/c1-16-14-30-25-21(6-3-7-22(25)26(27,28)29)24(16)19-4-2-5-20(13-19)33-15-18-10-8-17(9-11-18)12-23(31)32;1-10-9-21-16-13(6-3-7-14(16)17(18,19)20)15(10)11-4-2-5-12(22)8-11/h2-11,13-14H,12,15H2,1H3,(H,31,32);2-9,22H,1H3
InChIKeyHYPXIVAWIUOCKC-UHFFFAOYSA-N
MW754.73 g/mol
LogP11.37
Rot. Bonds7

About 3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenol;2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid

3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenol;2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid (PubChem CID 87928684) has the molecular formula C43H32F6N2O4 and a molecular weight of 754.73 g/mol. Its IUPAC name is 3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenol;2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenol;2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid
PubChem CID87928684
Molecular FormulaC43H32F6N2O4
Molecular Weight754.73 g/mol
Exact Mass754.23
IUPAC Name3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenol;2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(O)c1.Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C26H20F3NO3.C17H12F3NO/c1-16-14-30-25-21(6-3-7-22(25)26(27,28)29)24(16)19-4-2-5-20(13-19)33-15-18-10-8-17(9-11-18)12-23(31)32;1-10-9-21-16-13(6-3-7-14(16)17(18,19)20)15(10)11-4-2-5-12(22)8-11/h2-11,13-14H,12,15H2,1H3,(H,31,32);2-9,22H,1H3
InChIKeyHYPXIVAWIUOCKC-UHFFFAOYSA-N
XLogP11.37
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.73
LogP ≤ 511.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenol;2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenol;2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid?
The IUPAC name of 3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenol;2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid (CID 87928684) is 3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenol;2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid.
What is the SMILES notation for 3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenol;2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid?
The canonical SMILES for 3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenol;2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(O)c1.Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(CC(=O)O)cc2)c1.
What is the InChIKey of 3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenol;2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid?
The InChIKey is HYPXIVAWIUOCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO3.C17H12F3NO/c1-16-14-30-25-21(6-3-7-22(25)26(27,28)29)24(16)19-4-2-5-20(13-19)33-15-18-10-8-17(9-11-18)12-23(31)32;1-10-9-21-16-13(6-3-7-14(16)17(18,19)20)15(10)11-4-2-5-12(22)8-11/h2-11,13-14H,12,15H2,1H3,(H,31,32);2-9,22H,1H3.
What are the key properties of 3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenol;2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid?
3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenol;2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid has a molecular weight of 754.73 g/mol, XLogP of 11.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenol;2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid is sourced from PubChem (CID 87928684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).