3-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid

C26H21ClF3NO5 — CID 46927532

IUPAC3-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid
SMILESC[C@@H](c1ccc(-c2cccc(C(=O)O)c2)cc1Cl)[C@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIInChI=1S/C26H21ClF3NO5/c1-14(19-8-6-16(11-20(19)27)15-4-3-5-17(10-15)24(33)34)25(35,26(28,29)30)18-7-9-22-21(12-18)31(2)23(32)13-36-22/h3-12,14,35H,13H2,1-2H3,(H,33,34)/t14-,25-/m0/s1
InChIKeyYGTOMYMAZHTAIC-SXBQZSJRSA-N
MW519.90 g/mol
LogP5.61
Rot. Bonds5

About 3-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid

3-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid (PubChem CID 46927532) has the molecular formula C26H21ClF3NO5 and a molecular weight of 519.90 g/mol. Its IUPAC name is 3-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid
PubChem CID46927532
Molecular FormulaC26H21ClF3NO5
Molecular Weight519.90 g/mol
Exact Mass519.11
IUPAC Name3-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid
SMILESC[C@@H](c1ccc(-c2cccc(C(=O)O)c2)cc1Cl)[C@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIInChI=1S/C26H21ClF3NO5/c1-14(19-8-6-16(11-20(19)27)15-4-3-5-17(10-15)24(33)34)25(35,26(28,29)30)18-7-9-22-21(12-18)31(2)23(32)13-36-22/h3-12,14,35H,13H2,1-2H3,(H,33,34)/t14-,25-/m0/s1
InChIKeyYGTOMYMAZHTAIC-SXBQZSJRSA-N
XLogP5.61
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.90
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid?
The IUPAC name of 3-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid (CID 46927532) is 3-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid is C[C@@H](c1ccc(-c2cccc(C(=O)O)c2)cc1Cl)[C@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F.
What is the InChIKey of 3-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid?
The InChIKey is YGTOMYMAZHTAIC-SXBQZSJRSA-N. The full InChI is InChI=1S/C26H21ClF3NO5/c1-14(19-8-6-16(11-20(19)27)15-4-3-5-17(10-15)24(33)34)25(35,26(28,29)30)18-7-9-22-21(12-18)31(2)23(32)13-36-22/h3-12,14,35H,13H2,1-2H3,(H,33,34)/t14-,25-/m0/s1.
What are the key properties of 3-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid?
3-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid has a molecular weight of 519.90 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 46927532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).