6-[2-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propoxy]-4H-1,4-benzoxazin-3-one

C23H28N2O6 — CID 70473777

IUPAC6-[2-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propoxy]-4H-1,4-benzoxazin-3-one
SMILESC=CCOc1ccccc1OCC(O)CNC(C)COc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H28N2O6/c1-3-10-28-21-6-4-5-7-22(21)30-14-17(26)12-24-16(2)13-29-18-8-9-20-19(11-18)25-23(27)15-31-20/h3-9,11,16-17,24,26H,1,10,12-15H2,2H3,(H,25,27)
InChIKeyIHLYUMIMUFOPBE-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.38
Rot. Bonds12

About 6-[2-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propoxy]-4H-1,4-benzoxazin-3-one

6-[2-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propoxy]-4H-1,4-benzoxazin-3-one (PubChem CID 70473777) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is 6-[2-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propoxy]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propoxy]-4H-1,4-benzoxazin-3-one
PubChem CID70473777
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name6-[2-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propoxy]-4H-1,4-benzoxazin-3-one
SMILESC=CCOc1ccccc1OCC(O)CNC(C)COc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H28N2O6/c1-3-10-28-21-6-4-5-7-22(21)30-14-17(26)12-24-16(2)13-29-18-8-9-20-19(11-18)25-23(27)15-31-20/h3-9,11,16-17,24,26H,1,10,12-15H2,2H3,(H,25,27)
InChIKeyIHLYUMIMUFOPBE-UHFFFAOYSA-N
XLogP2.38
TPSA98.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[2-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propoxy]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

7-prop-2-enoxy-4H-1,4-benzoxazin-3-one
CID 19067995
6-[(1R)-1-[[(2R)-2-hydroxy-3-naphthalen-2-ylpropyl]amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 100615313
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 10784455
(2R)-1-(2-ethylphenoxy)-3-[[(2S)-1-phenoxypropan-2-yl]amino]propan-2-ol
CID 125487724
6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 20531643
6-methoxy-4H-1,4-benzoxazin-3-one
CID 13204952
(2S)-2-(2-methoxyphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 34949890
6-[hydroxy-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61082397
6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 82496759
6-[hydroxy-(2-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61082603
6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one
CID 117001077
(2S)-1-(4-bromo-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 125487722

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propoxy]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propoxy]-4H-1,4-benzoxazin-3-one (CID 70473777) is 6-[2-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propoxy]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propoxy]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propoxy]-4H-1,4-benzoxazin-3-one is C=CCOc1ccccc1OCC(O)CNC(C)COc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[2-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propoxy]-4H-1,4-benzoxazin-3-one?
The InChIKey is IHLYUMIMUFOPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-3-10-28-21-6-4-5-7-22(21)30-14-17(26)12-24-16(2)13-29-18-8-9-20-19(11-18)25-23(27)15-31-20/h3-9,11,16-17,24,26H,1,10,12-15H2,2H3,(H,25,27).
What are the key properties of 6-[2-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propoxy]-4H-1,4-benzoxazin-3-one?
6-[2-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propoxy]-4H-1,4-benzoxazin-3-one has a molecular weight of 428.49 g/mol, XLogP of 2.38, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propoxy]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 70473777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).