3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid

C19H21NO5 — CID 22593914

IUPAC3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid
SMILESO=C(O)C(O)Cc1ccc(OCCN2CCOc3ccccc32)cc1
InChIInChI=1S/C19H21NO5/c21-17(19(22)23)13-14-5-7-15(8-6-14)24-11-9-20-10-12-25-18-4-2-1-3-16(18)20/h1-8,17,21H,9-13H2,(H,22,23)
InChIKeyUVYZEYXMOFYLQT-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.95
Rot. Bonds7

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

3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid (PubChem CID 22593914) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid
PubChem CID22593914
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid
SMILESO=C(O)C(O)Cc1ccc(OCCN2CCOc3ccccc32)cc1
InChIInChI=1S/C19H21NO5/c21-17(19(22)23)13-14-5-7-15(8-6-14)24-11-9-20-10-12-25-18-4-2-1-3-16(18)20/h1-8,17,21H,9-13H2,(H,22,23)
InChIKeyUVYZEYXMOFYLQT-UHFFFAOYSA-N
XLogP1.95
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid
CID 11773102
sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate
CID 23679094
(2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
CID 11223055
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-ethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 159423335
2-benzoyloxy-2-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoic acid
CID 139909368
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
sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-methyl-2-phenoxypropanoate
CID 20671817
methyl 5-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 11575509
4-[2-[4-[(Z)-2-phenoxyprop-1-enyl]phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine
CID 59963099
N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-3-phenoxypropanamide
CID 110729890

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid?
The IUPAC name of 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid (CID 22593914) is 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid is O=C(O)C(O)Cc1ccc(OCCN2CCOc3ccccc32)cc1.
What is the InChIKey of 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid?
The InChIKey is UVYZEYXMOFYLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c21-17(19(22)23)13-14-5-7-15(8-6-14)24-11-9-20-10-12-25-18-4-2-1-3-16(18)20/h1-8,17,21H,9-13H2,(H,22,23).
What are the key properties of 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid?
3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid has a molecular weight of 343.38 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid is sourced from PubChem (CID 22593914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).