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

C23H28NNaO5 — CID 23671232

IUPACsodium 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate
SMILESCCCCOC(Cc1ccc(OCCN2CCOc3ccccc32)cc1)C(=O)[O-].[Na+]
InChIInChI=1S/C23H29NO5.Na/c1-2-3-14-28-22(23(25)26)17-18-8-10-19(11-9-18)27-15-12-24-13-16-29-21-7-5-4-6-20(21)24;/h4-11,22H,2-3,12-17H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyNJOMRKLTGFHRIN-UHFFFAOYSA-M
MW421.47 g/mol
LogP-0.55
Rot. Bonds11

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

sodium 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate (PubChem CID 23671232) has the molecular formula C23H28NNaO5 and a molecular weight of 421.47 g/mol. Its IUPAC name is sodium 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namesodium 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate
PubChem CID23671232
Molecular FormulaC23H28NNaO5
Molecular Weight421.47 g/mol
Exact Mass421.19
IUPAC Namesodium 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate
SMILESCCCCOC(Cc1ccc(OCCN2CCOc3ccccc32)cc1)C(=O)[O-].[Na+]
InChIInChI=1S/C23H29NO5.Na/c1-2-3-14-28-22(23(25)26)17-18-8-10-19(11-9-18)27-15-12-24-13-16-29-21-7-5-4-6-20(21)24;/h4-11,22H,2-3,12-17H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyNJOMRKLTGFHRIN-UHFFFAOYSA-M
XLogP-0.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate
CID 23679094
3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid
CID 22593914
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
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
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
(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
CID 59905798
3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid
CID 18411744
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 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate?
The IUPAC name of sodium 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate (CID 23671232) is sodium 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate.
What is the SMILES notation for sodium 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate?
The canonical SMILES for sodium 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate is CCCCOC(Cc1ccc(OCCN2CCOc3ccccc32)cc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate?
The InChIKey is NJOMRKLTGFHRIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H29NO5.Na/c1-2-3-14-28-22(23(25)26)17-18-8-10-19(11-9-18)27-15-12-24-13-16-29-21-7-5-4-6-20(21)24;/h4-11,22H,2-3,12-17H2,1H3,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate?
sodium 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate has a molecular weight of 421.47 g/mol, XLogP of -0.55, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 23671232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).