3-[4-[1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid

C26H27NO5 — CID 71123584

IUPAC3-[4-[1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
SMILESCC(Oc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1)N1CCOc2ccccc21
InChIInChI=1S/C26H27NO5/c1-19(27-16-17-30-24-11-7-6-10-23(24)27)31-21-14-12-20(13-15-21)18-26(2,25(28)29)32-22-8-4-3-5-9-22/h3-15,19H,16-18H2,1-2H3,(H,28,29)
InChIKeyWGKZQJKYIQOVAJ-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.78
Rot. Bonds8

About 3-[4-[1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid

3-[4-[1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid (PubChem CID 71123584) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 3-[4-[1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
PubChem CID71123584
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name3-[4-[1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
SMILESCC(Oc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1)N1CCOc2ccccc21
InChIInChI=1S/C26H27NO5/c1-19(27-16-17-30-24-11-7-6-10-23(24)27)31-21-14-12-20(13-15-21)18-26(2,25(28)29)32-22-8-4-3-5-9-22/h3-15,19H,16-18H2,1-2H3,(H,28,29)
InChIKeyWGKZQJKYIQOVAJ-UHFFFAOYSA-N
XLogP4.78
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
The IUPAC name of 3-[4-[1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid (CID 71123584) is 3-[4-[1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid.
What is the SMILES notation for 3-[4-[1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
The canonical SMILES for 3-[4-[1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid is CC(Oc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1)N1CCOc2ccccc21.
What is the InChIKey of 3-[4-[1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
The InChIKey is WGKZQJKYIQOVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-19(27-16-17-30-24-11-7-6-10-23(24)27)31-21-14-12-20(13-15-21)18-26(2,25(28)29)32-22-8-4-3-5-9-22/h3-15,19H,16-18H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
3-[4-[1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid has a molecular weight of 433.50 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid is sourced from PubChem (CID 71123584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).