2-ethoxy-3-[4-[2-(6-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]propanoic acid

C22H25NO6 — CID 20609367

IUPAC2-ethoxy-3-[4-[2-(6-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN2COc3ccc(C)cc3C2=O)cc1)C(=O)O
InChIInChI=1S/C22H25NO6/c1-3-27-20(22(25)26)13-16-5-7-17(8-6-16)28-11-10-23-14-29-19-9-4-15(2)12-18(19)21(23)24/h4-9,12,20H,3,10-11,13-14H2,1-2H3,(H,25,26)
InChIKeyRMHFZDUQSLTECS-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.90
Rot. Bonds9

About 2-ethoxy-3-[4-[2-(6-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-(6-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]propanoic acid (PubChem CID 20609367) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-(6-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-(6-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]propanoic acid
PubChem CID20609367
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name2-ethoxy-3-[4-[2-(6-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN2COc3ccc(C)cc3C2=O)cc1)C(=O)O
InChIInChI=1S/C22H25NO6/c1-3-27-20(22(25)26)13-16-5-7-17(8-6-16)28-11-10-23-14-29-19-9-4-15(2)12-18(19)21(23)24/h4-9,12,20H,3,10-11,13-14H2,1-2H3,(H,25,26)
InChIKeyRMHFZDUQSLTECS-UHFFFAOYSA-N
XLogP2.90
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
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2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 10274781
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CID 22727676
2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(2-methylpropyl)amino]ethoxy]phenyl]propanoic acid
CID 22231598
[4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride
CID 69426610
3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
CID 70033606
3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid
CID 18411744
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
(2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid
CID 70120871
ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]butanoate
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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-(6-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-(6-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]propanoic acid (CID 20609367) is 2-ethoxy-3-[4-[2-(6-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-(6-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-(6-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN2COc3ccc(C)cc3C2=O)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-(6-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is RMHFZDUQSLTECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-3-27-20(22(25)26)13-16-5-7-17(8-6-16)28-11-10-23-14-29-19-9-4-15(2)12-18(19)21(23)24/h4-9,12,20H,3,10-11,13-14H2,1-2H3,(H,25,26).
What are the key properties of 2-ethoxy-3-[4-[2-(6-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-(6-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 399.44 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-(6-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 20609367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).