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

C22H26NNaO5 — CID 23679094

IUPACsodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate
SMILESCCCOC(Cc1ccc(OCCN2CCOc3ccccc32)cc1)C(=O)[O-].[Na+]
InChIInChI=1S/C22H27NO5.Na/c1-2-13-27-21(22(24)25)16-17-7-9-18(10-8-17)26-14-11-23-12-15-28-20-6-4-3-5-19(20)23;/h3-10,21H,2,11-16H2,1H3,(H,24,25);/q;+1/p-1
InChIKeyHEUJDOSANVUHFF-UHFFFAOYSA-M
MW407.44 g/mol
LogP-0.94
Rot. Bonds10

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

sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate (PubChem CID 23679094) has the molecular formula C22H26NNaO5 and a molecular weight of 407.44 g/mol. Its IUPAC name is sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate.

Molecular Properties

Compound Namesodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate
PubChem CID23679094
Molecular FormulaC22H26NNaO5
Molecular Weight407.44 g/mol
Exact Mass407.17
IUPAC Namesodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate
SMILESCCCOC(Cc1ccc(OCCN2CCOc3ccccc32)cc1)C(=O)[O-].[Na+]
InChIInChI=1S/C22H27NO5.Na/c1-2-13-27-21(22(24)25)16-17-7-9-18(10-8-17)26-14-11-23-12-15-28-20-6-4-3-5-19(20)23;/h3-10,21H,2,11-16H2,1H3,(H,24,25);/q;+1/p-1
InChIKeyHEUJDOSANVUHFF-UHFFFAOYSA-M
XLogP-0.94
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 5-0.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

sodium 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate
CID 23671232
3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid
CID 22593914
2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid
CID 11773102
3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 159423335
3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoate
CID 59700573
sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate
CID 20671817
3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid
CID 18411744
(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
CID 59905798
2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methoxypropanoic acid
CID 10256494
2-[[3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]phenyl]methoxy]propanoic acid
CID 69311260
3-[6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid
CID 22593910
methyl 5-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 11575509

Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate?
The IUPAC name of sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate (CID 23679094) is sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate.
What is the SMILES notation for sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate?
The canonical SMILES for sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate is CCCOC(Cc1ccc(OCCN2CCOc3ccccc32)cc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate?
The InChIKey is HEUJDOSANVUHFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27NO5.Na/c1-2-13-27-21(22(24)25)16-17-7-9-18(10-8-17)26-14-11-23-12-15-28-20-6-4-3-5-19(20)23;/h3-10,21H,2,11-16H2,1H3,(H,24,25);/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-propoxypropanoate?
sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate has a molecular weight of 407.44 g/mol, XLogP of -0.94, 10 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-propoxypropanoate is sourced from PubChem (CID 23679094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).