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

C26H18ClF4NO3 — CID 66699140

IUPAC4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenyl]-2-fluorobenzoic acid
SMILESCC(c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)C(O)(c1cnc2ccccc2c1)C(F)(F)F
InChIInChI=1S/C26H18ClF4NO3/c1-14(25(35,26(29,30)31)18-10-17-4-2-3-5-23(17)32-13-18)19-8-6-15(11-21(19)27)16-7-9-20(24(33)34)22(28)12-16/h2-14,35H,1H3,(H,33,34)
InChIKeyPXFYDIDOPHEJAW-UHFFFAOYSA-N
MW503.88 g/mol
LogP6.95
Rot. Bonds5

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

4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenyl]-2-fluorobenzoic acid (PubChem CID 66699140) has the molecular formula C26H18ClF4NO3 and a molecular weight of 503.88 g/mol. Its IUPAC name is 4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenyl]-2-fluorobenzoic acid
PubChem CID66699140
Molecular FormulaC26H18ClF4NO3
Molecular Weight503.88 g/mol
Exact Mass503.09
IUPAC Name4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenyl]-2-fluorobenzoic acid
SMILESCC(c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)C(O)(c1cnc2ccccc2c1)C(F)(F)F
InChIInChI=1S/C26H18ClF4NO3/c1-14(25(35,26(29,30)31)18-10-17-4-2-3-5-23(17)32-13-18)19-8-6-15(11-21(19)27)16-7-9-20(24(33)34)22(28)12-16/h2-14,35H,1H3,(H,33,34)
InChIKeyPXFYDIDOPHEJAW-UHFFFAOYSA-N
XLogP6.95
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.88
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenyl]-2-fluorobenzoic acid (CID 66699140) is 4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenyl]-2-fluorobenzoic acid is CC(c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)C(O)(c1cnc2ccccc2c1)C(F)(F)F.
What is the InChIKey of 4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenyl]-2-fluorobenzoic acid?
The InChIKey is PXFYDIDOPHEJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF4NO3/c1-14(25(35,26(29,30)31)18-10-17-4-2-3-5-23(17)32-13-18)19-8-6-15(11-21(19)27)16-7-9-20(24(33)34)22(28)12-16/h2-14,35H,1H3,(H,33,34).
What are the key properties of 4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenyl]-2-fluorobenzoic acid?
4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenyl]-2-fluorobenzoic acid has a molecular weight of 503.88 g/mol, XLogP of 6.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 66699140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).