2-[[4-[2-(2,2-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid

C26H27NO4S — CID 22448974

IUPAC2-[[4-[2-(2,2-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OCCN2CCSCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NO4S/c28-25(29)18-31-24-13-7-12-23-26(24)30-16-14-27(23)15-17-32-19-22(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,22H,14-19H2,(H,28,29)
InChIKeyFAHMFGVYUGSIDY-UHFFFAOYSA-N
MW449.57 g/mol
LogP4.91
Rot. Bonds10

About 2-[[4-[2-(2,2-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid

2-[[4-[2-(2,2-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid (PubChem CID 22448974) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-[[4-[2-(2,2-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-(2,2-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
PubChem CID22448974
Molecular FormulaC26H27NO4S
Molecular Weight449.57 g/mol
Exact Mass449.17
IUPAC Name2-[[4-[2-(2,2-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OCCN2CCSCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NO4S/c28-25(29)18-31-24-13-7-12-23-26(24)30-16-14-27(23)15-17-32-19-22(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,22H,14-19H2,(H,28,29)
InChIKeyFAHMFGVYUGSIDY-UHFFFAOYSA-N
XLogP4.91
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2,2-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The IUPAC name of 2-[[4-[2-(2,2-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid (CID 22448974) is 2-[[4-[2-(2,2-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-[2-(2,2-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The canonical SMILES for 2-[[4-[2-(2,2-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid is O=C(O)COc1cccc2c1OCCN2CCSCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[4-[2-(2,2-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The InChIKey is FAHMFGVYUGSIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4S/c28-25(29)18-31-24-13-7-12-23-26(24)30-16-14-27(23)15-17-32-19-22(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,22H,14-19H2,(H,28,29).
What are the key properties of 2-[[4-[2-(2,2-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
2-[[4-[2-(2,2-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid has a molecular weight of 449.57 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2,2-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid is sourced from PubChem (CID 22448974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).