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

C32H24F3NO3 — CID 11627859

IUPAC2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C32H24F3NO3/c33-32(34,35)28-11-5-10-27-30(25(19-36-31(27)28)16-21-6-2-1-3-7-21)24-8-4-9-26(18-24)39-20-23-14-12-22(13-15-23)17-29(37)38/h1-15,18-19H,16-17,20H2,(H,37,38)
InChIKeyVXHRQVMQVYQGQG-UHFFFAOYSA-N
MW527.54 g/mol
LogP7.72
Rot. Bonds8

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

2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid (PubChem CID 11627859) has the molecular formula C32H24F3NO3 and a molecular weight of 527.54 g/mol. Its IUPAC name is 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid
PubChem CID11627859
Molecular FormulaC32H24F3NO3
Molecular Weight527.54 g/mol
Exact Mass527.17
IUPAC Name2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C32H24F3NO3/c33-32(34,35)28-11-5-10-27-30(25(19-36-31(27)28)16-21-6-2-1-3-7-21)24-8-4-9-26(18-24)39-20-23-14-12-22(13-15-23)17-29(37)38/h1-15,18-19H,16-17,20H2,(H,37,38)
InChIKeyVXHRQVMQVYQGQG-UHFFFAOYSA-N
XLogP7.72
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[3-[3-benzyl-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

Related Compounds

4-{3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}benzoic acid
CID 11261037
Methyl 4-{3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}benzoate
CID 16090326
4-{4-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}benzoic acid
CID 16090328
2-(4-{3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}phenyl)acetic acid
CID 16090329
4-[3-(3-Benzyl-8-trifluoromethyl-quinolin-4-yl)-phenoxy]-phenol
CID 16718799
Biarylether alcohol quinoline, 5b
CID 16727104
Biarylether alcohol quinoline, 5f
CID 16727105
Biarylether amide quinoline, 4g
CID 44123769
Methyl 3-{3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy}benzoate
CID 44472980
Biarylether alcohol quinoline, 5a
CID 44472981
Biarylether alcohol quinoline, 5c
CID 44472982
Biarylether alcohol quinoline, 5d
CID 44472983

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid (CID 11627859) is 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid?
The InChIKey is VXHRQVMQVYQGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3NO3/c33-32(34,35)28-11-5-10-27-30(25(19-36-31(27)28)16-21-6-2-1-3-7-21)24-8-4-9-26(18-24)39-20-23-14-12-22(13-15-23)17-29(37)38/h1-15,18-19H,16-17,20H2,(H,37,38).
What are the key properties of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid?
2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid has a molecular weight of 527.54 g/mol, XLogP of 7.72, 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]phenoxy]methyl]phenyl]acetic acid is sourced from PubChem (CID 11627859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).