2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-2,5-dimethylphenyl]acetic acid

C34H28F3NO3 — CID 25227247

IUPAC2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-2,5-dimethylphenyl]acetic acid
SMILESCc1cc(OCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c(C)cc1CC(=O)O
InChIInChI=1S/C34H28F3NO3/c1-21-15-30(22(2)14-26(21)18-31(39)40)41-20-24-10-6-11-25(17-24)32-27(16-23-8-4-3-5-9-23)19-38-33-28(32)12-7-13-29(33)34(35,36)37/h3-15,17,19H,16,18,20H2,1-2H3,(H,39,40)
InChIKeyNVCNWULYEHGNKG-UHFFFAOYSA-N
MW555.60 g/mol
LogP8.33
Rot. Bonds8

About 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-2,5-dimethylphenyl]acetic acid

2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-2,5-dimethylphenyl]acetic acid (PubChem CID 25227247) has the molecular formula C34H28F3NO3 and a molecular weight of 555.60 g/mol. Its IUPAC name is 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-2,5-dimethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-2,5-dimethylphenyl]acetic acid
PubChem CID25227247
Molecular FormulaC34H28F3NO3
Molecular Weight555.60 g/mol
Exact Mass555.20
IUPAC Name2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-2,5-dimethylphenyl]acetic acid
SMILESCc1cc(OCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c(C)cc1CC(=O)O
InChIInChI=1S/C34H28F3NO3/c1-21-15-30(22(2)14-26(21)18-31(39)40)41-20-24-10-6-11-25(17-24)32-27(16-23-8-4-3-5-9-23)19-38-33-28(32)12-7-13-29(33)34(35,36)37/h3-15,17,19H,16,18,20H2,1-2H3,(H,39,40)
InChIKeyNVCNWULYEHGNKG-UHFFFAOYSA-N
XLogP8.33
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-2,5-dimethylphenyl]acetic acid?
The IUPAC name of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-2,5-dimethylphenyl]acetic acid (CID 25227247) is 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-2,5-dimethylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-2,5-dimethylphenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-2,5-dimethylphenyl]acetic acid is Cc1cc(OCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c(C)cc1CC(=O)O.
What is the InChIKey of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-2,5-dimethylphenyl]acetic acid?
The InChIKey is NVCNWULYEHGNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3NO3/c1-21-15-30(22(2)14-26(21)18-31(39)40)41-20-24-10-6-11-25(17-24)32-27(16-23-8-4-3-5-9-23)19-38-33-28(32)12-7-13-29(33)34(35,36)37/h3-15,17,19H,16,18,20H2,1-2H3,(H,39,40).
What are the key properties of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-2,5-dimethylphenyl]acetic acid?
2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-2,5-dimethylphenyl]acetic acid has a molecular weight of 555.60 g/mol, XLogP of 8.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-2,5-dimethylphenyl]acetic acid is sourced from PubChem (CID 25227247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).