2-[[4-[2-[N-benzoyl-4-(trifluoromethoxy)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid

C26H23F3N2O6 — CID 58602777

IUPAC2-[[4-[2-[N-benzoyl-4-(trifluoromethoxy)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OCCN2CCN(C(=O)c1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H23F3N2O6/c27-26(28,29)37-20-11-9-19(10-12-20)31(25(34)18-5-2-1-3-6-18)14-13-30-15-16-35-24-21(30)7-4-8-22(24)36-17-23(32)33/h1-12H,13-17H2,(H,32,33)
InChIKeyFQDFKCGWHPHZHR-UHFFFAOYSA-N
MW516.47 g/mol
LogP4.59
Rot. Bonds9

About 2-[[4-[2-[N-benzoyl-4-(trifluoromethoxy)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid

2-[[4-[2-[N-benzoyl-4-(trifluoromethoxy)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid (PubChem CID 58602777) has the molecular formula C26H23F3N2O6 and a molecular weight of 516.47 g/mol. Its IUPAC name is 2-[[4-[2-[N-benzoyl-4-(trifluoromethoxy)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-[N-benzoyl-4-(trifluoromethoxy)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
PubChem CID58602777
Molecular FormulaC26H23F3N2O6
Molecular Weight516.47 g/mol
Exact Mass516.15
IUPAC Name2-[[4-[2-[N-benzoyl-4-(trifluoromethoxy)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OCCN2CCN(C(=O)c1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H23F3N2O6/c27-26(28,29)37-20-11-9-19(10-12-20)31(25(34)18-5-2-1-3-6-18)14-13-30-15-16-35-24-21(30)7-4-8-22(24)36-17-23(32)33/h1-12H,13-17H2,(H,32,33)
InChIKeyFQDFKCGWHPHZHR-UHFFFAOYSA-N
XLogP4.59
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[N-benzoyl-4-(trifluoromethoxy)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The IUPAC name of 2-[[4-[2-[N-benzoyl-4-(trifluoromethoxy)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid (CID 58602777) is 2-[[4-[2-[N-benzoyl-4-(trifluoromethoxy)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-[2-[N-benzoyl-4-(trifluoromethoxy)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The canonical SMILES for 2-[[4-[2-[N-benzoyl-4-(trifluoromethoxy)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid is O=C(O)COc1cccc2c1OCCN2CCN(C(=O)c1ccccc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[[4-[2-[N-benzoyl-4-(trifluoromethoxy)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The InChIKey is FQDFKCGWHPHZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O6/c27-26(28,29)37-20-11-9-19(10-12-20)31(25(34)18-5-2-1-3-6-18)14-13-30-15-16-35-24-21(30)7-4-8-22(24)36-17-23(32)33/h1-12H,13-17H2,(H,32,33).
What are the key properties of 2-[[4-[2-[N-benzoyl-4-(trifluoromethoxy)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
2-[[4-[2-[N-benzoyl-4-(trifluoromethoxy)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid has a molecular weight of 516.47 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[N-benzoyl-4-(trifluoromethoxy)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid is sourced from PubChem (CID 58602777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).