3-[4-[2-(7-benzoyl-3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid

C28H24F3NO7 — CID 69130445

IUPAC3-[4-[2-(7-benzoyl-3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
SMILESO=C(c1ccccc1)c1ccc2c(c1)OCC(=O)N2CCOc1ccc(CC(OCC(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C28H24F3NO7/c29-28(30,31)17-39-24(27(35)36)14-18-6-9-21(10-7-18)37-13-12-32-22-11-8-20(15-23(22)38-16-25(32)33)26(34)19-4-2-1-3-5-19/h1-11,15,24H,12-14,16-17H2,(H,35,36)
InChIKeyCCYCWFZHIHNUGV-UHFFFAOYSA-N
MW543.49 g/mol
LogP4.30
Rot. Bonds11

About 3-[4-[2-(7-benzoyl-3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid

3-[4-[2-(7-benzoyl-3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid (PubChem CID 69130445) has the molecular formula C28H24F3NO7 and a molecular weight of 543.49 g/mol. Its IUPAC name is 3-[4-[2-(7-benzoyl-3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(7-benzoyl-3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
PubChem CID69130445
Molecular FormulaC28H24F3NO7
Molecular Weight543.49 g/mol
Exact Mass543.15
IUPAC Name3-[4-[2-(7-benzoyl-3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
SMILESO=C(c1ccccc1)c1ccc2c(c1)OCC(=O)N2CCOc1ccc(CC(OCC(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C28H24F3NO7/c29-28(30,31)17-39-24(27(35)36)14-18-6-9-21(10-7-18)37-13-12-32-22-11-8-20(15-23(22)38-16-25(32)33)26(34)19-4-2-1-3-5-19/h1-11,15,24H,12-14,16-17H2,(H,35,36)
InChIKeyCCYCWFZHIHNUGV-UHFFFAOYSA-N
XLogP4.30
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.49
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[2-(7-benzoyl-3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid with MolForge

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Related Compounds

3-[4-[2-[7-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-3-oxo-1,4-benzothiazin-4-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 11621145
3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid
CID 18411744
(4-benzoylphenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 9095434
3-[4-[2-[3-(hydroxymethyl)phenyl]-2-oxoethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 118902164
2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 91425981
(2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
CID 11223055
(2S)-3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-methoxypropanoic acid
CID 71207526
3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate
CID 18172360
(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
CID 59905798
4-[2-(3-aminophenoxy)ethyl]-1,4-benzoxazin-3-one
CID 43365763
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 55803140
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 40715621

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(7-benzoyl-3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
The IUPAC name of 3-[4-[2-(7-benzoyl-3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid (CID 69130445) is 3-[4-[2-(7-benzoyl-3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid.
What is the SMILES notation for 3-[4-[2-(7-benzoyl-3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
The canonical SMILES for 3-[4-[2-(7-benzoyl-3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid is O=C(c1ccccc1)c1ccc2c(c1)OCC(=O)N2CCOc1ccc(CC(OCC(F)(F)F)C(=O)O)cc1.
What is the InChIKey of 3-[4-[2-(7-benzoyl-3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
The InChIKey is CCYCWFZHIHNUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO7/c29-28(30,31)17-39-24(27(35)36)14-18-6-9-21(10-7-18)37-13-12-32-22-11-8-20(15-23(22)38-16-25(32)33)26(34)19-4-2-1-3-5-19/h1-11,15,24H,12-14,16-17H2,(H,35,36).
What are the key properties of 3-[4-[2-(7-benzoyl-3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
3-[4-[2-(7-benzoyl-3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid has a molecular weight of 543.49 g/mol, XLogP of 4.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(7-benzoyl-3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid is sourced from PubChem (CID 69130445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).