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

C27H23ClF3NO6 — CID 66697336

IUPAC4-[[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]methyl]benzoic acid
SMILESCC(c1cc(OCc2ccc(C(=O)O)cc2)ccc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIInChI=1S/C27H23ClF3NO6/c1-15(20-12-19(8-9-21(20)28)37-13-16-3-5-17(6-4-16)25(34)35)26(36,27(29,30)31)18-7-10-23-22(11-18)32(2)24(33)14-38-23/h3-12,15,36H,13-14H2,1-2H3,(H,34,35)
InChIKeyWMXXLSMSWLZFJU-UHFFFAOYSA-N
MW549.93 g/mol
LogP5.53
Rot. Bonds7

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

4-[[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]methyl]benzoic acid (PubChem CID 66697336) has the molecular formula C27H23ClF3NO6 and a molecular weight of 549.93 g/mol. Its IUPAC name is 4-[[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]methyl]benzoic acid
PubChem CID66697336
Molecular FormulaC27H23ClF3NO6
Molecular Weight549.93 g/mol
Exact Mass549.12
IUPAC Name4-[[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]methyl]benzoic acid
SMILESCC(c1cc(OCc2ccc(C(=O)O)cc2)ccc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIInChI=1S/C27H23ClF3NO6/c1-15(20-12-19(8-9-21(20)28)37-13-16-3-5-17(6-4-16)25(34)35)26(36,27(29,30)31)18-7-10-23-22(11-18)32(2)24(33)14-38-23/h3-12,15,36H,13-14H2,1-2H3,(H,34,35)
InChIKeyWMXXLSMSWLZFJU-UHFFFAOYSA-N
XLogP5.53
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.93
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]methyl]benzoic acid (CID 66697336) is 4-[[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]methyl]benzoic acid is CC(c1cc(OCc2ccc(C(=O)O)cc2)ccc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F.
What is the InChIKey of 4-[[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]methyl]benzoic acid?
The InChIKey is WMXXLSMSWLZFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3NO6/c1-15(20-12-19(8-9-21(20)28)37-13-16-3-5-17(6-4-16)25(34)35)26(36,27(29,30)31)18-7-10-23-22(11-18)32(2)24(33)14-38-23/h3-12,15,36H,13-14H2,1-2H3,(H,34,35).
What are the key properties of 4-[[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]methyl]benzoic acid?
4-[[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]methyl]benzoic acid has a molecular weight of 549.93 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 66697336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).