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

C26H27NO6S — CID 141268314

IUPAC2-[[4-[2-[2-(2-phenylphenyl)ethylsulfonyl]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OCCN2CCS(=O)(=O)CCc1ccccc1-c1ccccc1
InChIInChI=1S/C26H27NO6S/c28-25(29)19-33-24-12-6-11-23-26(24)32-16-14-27(23)15-18-34(30,31)17-13-21-9-4-5-10-22(21)20-7-2-1-3-8-20/h1-12H,13-19H2,(H,28,29)
InChIKeyNTEPOECTEBHCPP-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.67
Rot. Bonds10

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

2-[[4-[2-[2-(2-phenylphenyl)ethylsulfonyl]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid (PubChem CID 141268314) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-[[4-[2-[2-(2-phenylphenyl)ethylsulfonyl]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-[2-(2-phenylphenyl)ethylsulfonyl]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
PubChem CID141268314
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Name2-[[4-[2-[2-(2-phenylphenyl)ethylsulfonyl]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1OCCN2CCS(=O)(=O)CCc1ccccc1-c1ccccc1
InChIInChI=1S/C26H27NO6S/c28-25(29)19-33-24-12-6-11-23-26(24)32-16-14-27(23)15-18-34(30,31)17-13-21-9-4-5-10-22(21)20-7-2-1-3-8-20/h1-12H,13-19H2,(H,28,29)
InChIKeyNTEPOECTEBHCPP-UHFFFAOYSA-N
XLogP3.67
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[2-(2-phenylphenyl)ethylsulfonyl]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The IUPAC name of 2-[[4-[2-[2-(2-phenylphenyl)ethylsulfonyl]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid (CID 141268314) is 2-[[4-[2-[2-(2-phenylphenyl)ethylsulfonyl]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-[2-[2-(2-phenylphenyl)ethylsulfonyl]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The canonical SMILES for 2-[[4-[2-[2-(2-phenylphenyl)ethylsulfonyl]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid is O=C(O)COc1cccc2c1OCCN2CCS(=O)(=O)CCc1ccccc1-c1ccccc1.
What is the InChIKey of 2-[[4-[2-[2-(2-phenylphenyl)ethylsulfonyl]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
The InChIKey is NTEPOECTEBHCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6S/c28-25(29)19-33-24-12-6-11-23-26(24)32-16-14-27(23)15-18-34(30,31)17-13-21-9-4-5-10-22(21)20-7-2-1-3-8-20/h1-12H,13-19H2,(H,28,29).
What are the key properties of 2-[[4-[2-[2-(2-phenylphenyl)ethylsulfonyl]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid?
2-[[4-[2-[2-(2-phenylphenyl)ethylsulfonyl]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid has a molecular weight of 481.57 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[2-(2-phenylphenyl)ethylsulfonyl]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid is sourced from PubChem (CID 141268314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).