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

C26H21ClF3NO5 — CID 66697064

IUPAC4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid
SMILESCC(c1ccc(-c2ccc(C(=O)O)cc2)cc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIInChI=1S/C26H21ClF3NO5/c1-14(19-9-7-17(11-20(19)27)15-3-5-16(6-4-15)24(33)34)25(35,26(28,29)30)18-8-10-22-21(12-18)31(2)23(32)13-36-22/h3-12,14,35H,13H2,1-2H3,(H,33,34)
InChIKeyKTYRGTOZYKMNPH-UHFFFAOYSA-N
MW519.90 g/mol
LogP5.61
Rot. Bonds5

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

4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid (PubChem CID 66697064) has the molecular formula C26H21ClF3NO5 and a molecular weight of 519.90 g/mol. Its IUPAC name is 4-[3-chloro-4-[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 Name4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid
PubChem CID66697064
Molecular FormulaC26H21ClF3NO5
Molecular Weight519.90 g/mol
Exact Mass519.11
IUPAC Name4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid
SMILESCC(c1ccc(-c2ccc(C(=O)O)cc2)cc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIInChI=1S/C26H21ClF3NO5/c1-14(19-9-7-17(11-20(19)27)15-3-5-16(6-4-15)24(33)34)25(35,26(28,29)30)18-8-10-22-21(12-18)31(2)23(32)13-36-22/h3-12,14,35H,13H2,1-2H3,(H,33,34)
InChIKeyKTYRGTOZYKMNPH-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[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 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid (CID 66697064) is 4-[3-chloro-4-[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 4-[3-chloro-4-[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 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid is CC(c1ccc(-c2ccc(C(=O)O)cc2)cc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F.
What is the InChIKey of 4-[3-chloro-4-[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 KTYRGTOZYKMNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3NO5/c1-14(19-9-7-17(11-20(19)27)15-3-5-16(6-4-15)24(33)34)25(35,26(28,29)30)18-8-10-22-21(12-18)31(2)23(32)13-36-22/h3-12,14,35H,13H2,1-2H3,(H,33,34).
What are the key properties of 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid?
4-[3-chloro-4-[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 4-[3-chloro-4-[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 66697064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).