4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-oxoquinolizin-1-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid

C26H18ClF4NO4 — CID 46926679

IUPAC4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-oxoquinolizin-1-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
SMILESC[C@@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@](O)(c1ccc(=O)n2ccccc12)C(F)(F)F
InChIInChI=1S/C26H18ClF4NO4/c1-14(17-7-5-15(12-20(17)27)16-6-8-18(24(34)35)21(28)13-16)25(36,26(29,30)31)19-9-10-23(33)32-11-3-2-4-22(19)32/h2-14,36H,1H3,(H,34,35)/t14-,25-/m0/s1
InChIKeyASZJZSLNDLIQGX-SXBQZSJRSA-N
MW519.88 g/mol
LogP6.01
Rot. Bonds5

About 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-oxoquinolizin-1-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid

4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-oxoquinolizin-1-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid (PubChem CID 46926679) has the molecular formula C26H18ClF4NO4 and a molecular weight of 519.88 g/mol. Its IUPAC name is 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-oxoquinolizin-1-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-oxoquinolizin-1-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
PubChem CID46926679
Molecular FormulaC26H18ClF4NO4
Molecular Weight519.88 g/mol
Exact Mass519.09
IUPAC Name4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-oxoquinolizin-1-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid
SMILESC[C@@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@](O)(c1ccc(=O)n2ccccc12)C(F)(F)F
InChIInChI=1S/C26H18ClF4NO4/c1-14(17-7-5-15(12-20(17)27)16-6-8-18(24(34)35)21(28)13-16)25(36,26(29,30)31)19-9-10-23(33)32-11-3-2-4-22(19)32/h2-14,36H,1H3,(H,34,35)/t14-,25-/m0/s1
InChIKeyASZJZSLNDLIQGX-SXBQZSJRSA-N
XLogP6.01
TPSA79.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.88
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-oxoquinolizin-1-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-oxoquinolizin-1-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid (CID 46926679) is 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-oxoquinolizin-1-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-oxoquinolizin-1-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-oxoquinolizin-1-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid is C[C@@H](c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1Cl)[C@](O)(c1ccc(=O)n2ccccc12)C(F)(F)F.
What is the InChIKey of 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-oxoquinolizin-1-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
The InChIKey is ASZJZSLNDLIQGX-SXBQZSJRSA-N. The full InChI is InChI=1S/C26H18ClF4NO4/c1-14(17-7-5-15(12-20(17)27)16-6-8-18(24(34)35)21(28)13-16)25(36,26(29,30)31)19-9-10-23(33)32-11-3-2-4-22(19)32/h2-14,36H,1H3,(H,34,35)/t14-,25-/m0/s1.
What are the key properties of 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-oxoquinolizin-1-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid?
4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-oxoquinolizin-1-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid has a molecular weight of 519.88 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-oxoquinolizin-1-yl)butan-2-yl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 46926679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).