2-[3-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]phenyl]acetic acid

C28H23ClF3NO4 — CID 66699021

IUPAC2-[3-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]phenyl]acetic acid
SMILESCC(c1ccc(OCc2cccc(CC(=O)O)c2)cc1Cl)C(O)(c1cnc2ccccc2c1)C(F)(F)F
InChIInChI=1S/C28H23ClF3NO4/c1-17(27(36,28(30,31)32)21-13-20-7-2-3-8-25(20)33-15-21)23-10-9-22(14-24(23)29)37-16-19-6-4-5-18(11-19)12-26(34)35/h2-11,13-15,17,36H,12,16H2,1H3,(H,34,35)
InChIKeyZMQXFIMHROFYJW-UHFFFAOYSA-N
MW529.94 g/mol
LogP6.65
Rot. Bonds8

About 2-[3-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]phenyl]acetic acid

2-[3-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]phenyl]acetic acid (PubChem CID 66699021) has the molecular formula C28H23ClF3NO4 and a molecular weight of 529.94 g/mol. Its IUPAC name is 2-[3-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]phenyl]acetic acid
PubChem CID66699021
Molecular FormulaC28H23ClF3NO4
Molecular Weight529.94 g/mol
Exact Mass529.13
IUPAC Name2-[3-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]phenyl]acetic acid
SMILESCC(c1ccc(OCc2cccc(CC(=O)O)c2)cc1Cl)C(O)(c1cnc2ccccc2c1)C(F)(F)F
InChIInChI=1S/C28H23ClF3NO4/c1-17(27(36,28(30,31)32)21-13-20-7-2-3-8-25(20)33-15-21)23-10-9-22(14-24(23)29)37-16-19-6-4-5-18(11-19)12-26(34)35/h2-11,13-15,17,36H,12,16H2,1H3,(H,34,35)
InChIKeyZMQXFIMHROFYJW-UHFFFAOYSA-N
XLogP6.65
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.94
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]phenyl]acetic acid with MolForge

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Related Compounds

carbonic acid;3-[2-chloro-4-[(4-cyclopropylphenyl)methoxy]phenyl]-1,1,1-trifluoro-2-quinolin-3-ylbutan-2-ol
CID 90214662
3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-quinolin-3-ylbutan-2-ol
CID 25254142
5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl]phenyl]-2-fluorobenzoic acid
CID 59508708
2-[4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]phenyl]acetic acid
CID 46940727
2-[4-[[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]phenyl]acetic acid
CID 59508740
4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoic acid
CID 66699134
2-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid
CID 46940196
3-[2-chloro-4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
CID 90722235
4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid
CID 59508755
2-[4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid
CID 46927240
2-[3-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl]acetic acid
CID 46927158
ethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoate
CID 91598003

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]phenyl]acetic acid (CID 66699021) is 2-[3-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]phenyl]acetic acid is CC(c1ccc(OCc2cccc(CC(=O)O)c2)cc1Cl)C(O)(c1cnc2ccccc2c1)C(F)(F)F.
What is the InChIKey of 2-[3-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]phenyl]acetic acid?
The InChIKey is ZMQXFIMHROFYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3NO4/c1-17(27(36,28(30,31)32)21-13-20-7-2-3-8-25(20)33-15-21)23-10-9-22(14-24(23)29)37-16-19-6-4-5-18(11-19)12-26(34)35/h2-11,13-15,17,36H,12,16H2,1H3,(H,34,35).
What are the key properties of 2-[3-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]phenyl]acetic acid?
2-[3-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]phenyl]acetic acid has a molecular weight of 529.94 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]phenyl]acetic acid is sourced from PubChem (CID 66699021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).