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

C26H26NNaO5 — CID 20671817

IUPACsodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate
SMILESCC(Cc1ccc(OCCN2CCOc3ccccc32)cc1)(Oc1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C26H27NO5.Na/c1-26(25(28)29,32-22-7-3-2-4-8-22)19-20-11-13-21(14-12-20)30-17-15-27-16-18-31-24-10-6-5-9-23(24)27;/h2-14H,15-19H2,1H3,(H,28,29);/q;+1/p-1
InChIKeyAZGCYVTWXRIBHY-UHFFFAOYSA-M
MW455.49 g/mol
LogP0.10
Rot. Bonds9

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

sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate (PubChem CID 20671817) has the molecular formula C26H26NNaO5 and a molecular weight of 455.49 g/mol. Its IUPAC name is sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate.

Molecular Properties

Compound Namesodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate
PubChem CID20671817
Molecular FormulaC26H26NNaO5
Molecular Weight455.49 g/mol
Exact Mass455.17
IUPAC Namesodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate
SMILESCC(Cc1ccc(OCCN2CCOc3ccccc32)cc1)(Oc1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C26H27NO5.Na/c1-26(25(28)29,32-22-7-3-2-4-8-22)19-20-11-13-21(14-12-20)30-17-15-27-16-18-31-24-10-6-5-9-23(24)27;/h2-14H,15-19H2,1H3,(H,28,29);/q;+1/p-1
InChIKeyAZGCYVTWXRIBHY-UHFFFAOYSA-M
XLogP0.10
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate?
The IUPAC name of sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate (CID 20671817) is sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate.
What is the SMILES notation for sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate?
The canonical SMILES for sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate is CC(Cc1ccc(OCCN2CCOc3ccccc32)cc1)(Oc1ccccc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate?
The InChIKey is AZGCYVTWXRIBHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H27NO5.Na/c1-26(25(28)29,32-22-7-3-2-4-8-22)19-20-11-13-21(14-12-20)30-17-15-27-16-18-31-24-10-6-5-9-23(24)27;/h2-14H,15-19H2,1H3,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate?
sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate has a molecular weight of 455.49 g/mol, XLogP of 0.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate is sourced from PubChem (CID 20671817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).