2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-3-(hydroxymethyl)-2-methyl-7-morpholin-4-yl-3H-chromen-4-one

C23H26FNO6 — CID 142322684

IUPAC2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-3-(hydroxymethyl)-2-methyl-7-morpholin-4-yl-3H-chromen-4-one
SMILESCc1c(F)cccc1OCC1(C)Oc2cc(N3CCOCC3)cc(O)c2C(=O)C1CO
InChIInChI=1S/C23H26FNO6/c1-14-17(24)4-3-5-19(14)30-13-23(2)16(12-26)22(28)21-18(27)10-15(11-20(21)31-23)25-6-8-29-9-7-25/h3-5,10-11,16,26-27H,6-9,12-13H2,1-2H3
InChIKeyHIUCHWFTRSWPMP-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.70
Rot. Bonds5

About 2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-3-(hydroxymethyl)-2-methyl-7-morpholin-4-yl-3H-chromen-4-one

2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-3-(hydroxymethyl)-2-methyl-7-morpholin-4-yl-3H-chromen-4-one (PubChem CID 142322684) has the molecular formula C23H26FNO6 and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-3-(hydroxymethyl)-2-methyl-7-morpholin-4-yl-3H-chromen-4-one.

Molecular Properties

Compound Name2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-3-(hydroxymethyl)-2-methyl-7-morpholin-4-yl-3H-chromen-4-one
PubChem CID142322684
Molecular FormulaC23H26FNO6
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-3-(hydroxymethyl)-2-methyl-7-morpholin-4-yl-3H-chromen-4-one
SMILESCc1c(F)cccc1OCC1(C)Oc2cc(N3CCOCC3)cc(O)c2C(=O)C1CO
InChIInChI=1S/C23H26FNO6/c1-14-17(24)4-3-5-19(14)30-13-23(2)16(12-26)22(28)21-18(27)10-15(11-20(21)31-23)25-6-8-29-9-7-25/h3-5,10-11,16,26-27H,6-9,12-13H2,1-2H3
InChIKeyHIUCHWFTRSWPMP-UHFFFAOYSA-N
XLogP2.70
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2-methyl-7-morpholin-4-yl-3H-1,3-benzoxazin-4-one
CID 142322653
2-[2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-2,3-dimethyl-7-morpholin-4-yl-4-oxochromen-3-yl]acetonitrile
CID 142322638
2-[2-[(3-fluoro-2-methylphenoxy)methyl]-2-methyl-7-morpholin-4-yl-4-oxo-3H-chromen-5-yl]acetic acid
CID 142322623
6-(2,6-difluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]pyridine-3-carboxamide
CID 174998817
(5R)-5-(hydroxymethyl)-3-(3-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one
CID 69127864
ethyl 8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-morpholin-4-ylimidazo[1,2-a]pyridine-3-carboxylate
CID 86718169
2-(2-fluorophenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110756055
2-[(2,6-difluorophenyl)sulfonyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 17398372
3-fluoro-N-[1-(2-fluorophenoxy)propan-2-yl]-4-morpholin-4-ylbenzamide
CID 138998358
2,6-difluoro-4-morpholin-4-ylbenzoic acid;ethane
CID 170587481
2-(2-fluorophenoxy)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]acetamide
CID 90491762
1-(2,3-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol
CID 16798644

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-3-(hydroxymethyl)-2-methyl-7-morpholin-4-yl-3H-chromen-4-one?
The IUPAC name of 2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-3-(hydroxymethyl)-2-methyl-7-morpholin-4-yl-3H-chromen-4-one (CID 142322684) is 2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-3-(hydroxymethyl)-2-methyl-7-morpholin-4-yl-3H-chromen-4-one.
What is the SMILES notation for 2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-3-(hydroxymethyl)-2-methyl-7-morpholin-4-yl-3H-chromen-4-one?
The canonical SMILES for 2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-3-(hydroxymethyl)-2-methyl-7-morpholin-4-yl-3H-chromen-4-one is Cc1c(F)cccc1OCC1(C)Oc2cc(N3CCOCC3)cc(O)c2C(=O)C1CO.
What is the InChIKey of 2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-3-(hydroxymethyl)-2-methyl-7-morpholin-4-yl-3H-chromen-4-one?
The InChIKey is HIUCHWFTRSWPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO6/c1-14-17(24)4-3-5-19(14)30-13-23(2)16(12-26)22(28)21-18(27)10-15(11-20(21)31-23)25-6-8-29-9-7-25/h3-5,10-11,16,26-27H,6-9,12-13H2,1-2H3.
What are the key properties of 2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-3-(hydroxymethyl)-2-methyl-7-morpholin-4-yl-3H-chromen-4-one?
2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-3-(hydroxymethyl)-2-methyl-7-morpholin-4-yl-3H-chromen-4-one has a molecular weight of 431.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-2-methylphenoxy)methyl]-5-hydroxy-3-(hydroxymethyl)-2-methyl-7-morpholin-4-yl-3H-chromen-4-one is sourced from PubChem (CID 142322684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).