3-[2-[4-[8-chloro-4-(trifluoromethyl)quinolin-2-yl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid

C23H19ClF3NO4 — CID 142606760

IUPAC3-[2-[4-[8-chloro-4-(trifluoromethyl)quinolin-2-yl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(OCCOc2ccc(-c3cc(C(F)(F)F)c4cccc(Cl)c4n3)cc2)C1
InChIInChI=1S/C23H19ClF3NO4/c24-19-3-1-2-17-18(23(25,26)27)12-20(28-21(17)19)13-4-6-15(7-5-13)31-8-9-32-16-10-14(11-16)22(29)30/h1-7,12,14,16H,8-11H2,(H,29,30)
InChIKeyXCPLZVQKCGHPOQ-UHFFFAOYSA-N
MW465.86 g/mol
LogP5.83
Rot. Bonds7

About 3-[2-[4-[8-chloro-4-(trifluoromethyl)quinolin-2-yl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid

3-[2-[4-[8-chloro-4-(trifluoromethyl)quinolin-2-yl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid (PubChem CID 142606760) has the molecular formula C23H19ClF3NO4 and a molecular weight of 465.86 g/mol. Its IUPAC name is 3-[2-[4-[8-chloro-4-(trifluoromethyl)quinolin-2-yl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[4-[8-chloro-4-(trifluoromethyl)quinolin-2-yl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid
PubChem CID142606760
Molecular FormulaC23H19ClF3NO4
Molecular Weight465.86 g/mol
Exact Mass465.10
IUPAC Name3-[2-[4-[8-chloro-4-(trifluoromethyl)quinolin-2-yl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(OCCOc2ccc(-c3cc(C(F)(F)F)c4cccc(Cl)c4n3)cc2)C1
InChIInChI=1S/C23H19ClF3NO4/c24-19-3-1-2-17-18(23(25,26)27)12-20(28-21(17)19)13-4-6-15(7-5-13)31-8-9-32-16-10-14(11-16)22(29)30/h1-7,12,14,16H,8-11H2,(H,29,30)
InChIKeyXCPLZVQKCGHPOQ-UHFFFAOYSA-N
XLogP5.83
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.86
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[8-chloro-4-(trifluoromethyl)quinolin-2-yl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[2-[4-[8-chloro-4-(trifluoromethyl)quinolin-2-yl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid (CID 142606760) is 3-[2-[4-[8-chloro-4-(trifluoromethyl)quinolin-2-yl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[2-[4-[8-chloro-4-(trifluoromethyl)quinolin-2-yl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[2-[4-[8-chloro-4-(trifluoromethyl)quinolin-2-yl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid is O=C(O)C1CC(OCCOc2ccc(-c3cc(C(F)(F)F)c4cccc(Cl)c4n3)cc2)C1.
What is the InChIKey of 3-[2-[4-[8-chloro-4-(trifluoromethyl)quinolin-2-yl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid?
The InChIKey is XCPLZVQKCGHPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3NO4/c24-19-3-1-2-17-18(23(25,26)27)12-20(28-21(17)19)13-4-6-15(7-5-13)31-8-9-32-16-10-14(11-16)22(29)30/h1-7,12,14,16H,8-11H2,(H,29,30).
What are the key properties of 3-[2-[4-[8-chloro-4-(trifluoromethyl)quinolin-2-yl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid?
3-[2-[4-[8-chloro-4-(trifluoromethyl)quinolin-2-yl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid has a molecular weight of 465.86 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[8-chloro-4-(trifluoromethyl)quinolin-2-yl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 142606760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).