but-2-enedioic acid;2-[morpholin-2-yl(phenyl)methoxy]ethanol

C17H23NO7 — CID 67597316

IUPACbut-2-enedioic acid;2-[morpholin-2-yl(phenyl)methoxy]ethanol
SMILESO=C(O)C=CC(=O)O.OCCOC(c1ccccc1)C1CNCCO1
InChIInChI=1S/C13H19NO3.C4H4O4/c15-7-9-17-13(11-4-2-1-3-5-11)12-10-14-6-8-16-12;5-3(6)1-2-4(7)8/h1-5,12-15H,6-10H2;1-2H,(H,5,6)(H,7,8)
InChIKeyNXLHEQDTSSKNOG-UHFFFAOYSA-N
MW353.37 g/mol
LogP0.44
Rot. Bonds7

About but-2-enedioic acid;2-[morpholin-2-yl(phenyl)methoxy]ethanol

but-2-enedioic acid;2-[morpholin-2-yl(phenyl)methoxy]ethanol (PubChem CID 67597316) has the molecular formula C17H23NO7 and a molecular weight of 353.37 g/mol. Its IUPAC name is but-2-enedioic acid;2-[morpholin-2-yl(phenyl)methoxy]ethanol.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[morpholin-2-yl(phenyl)methoxy]ethanol
PubChem CID67597316
Molecular FormulaC17H23NO7
Molecular Weight353.37 g/mol
Exact Mass353.15
IUPAC Namebut-2-enedioic acid;2-[morpholin-2-yl(phenyl)methoxy]ethanol
SMILESO=C(O)C=CC(=O)O.OCCOC(c1ccccc1)C1CNCCO1
InChIInChI=1S/C13H19NO3.C4H4O4/c15-7-9-17-13(11-4-2-1-3-5-11)12-10-14-6-8-16-12;5-3(6)1-2-4(7)8/h1-5,12-15H,6-10H2;1-2H,(H,5,6)(H,7,8)
InChIKeyNXLHEQDTSSKNOG-UHFFFAOYSA-N
XLogP0.44
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[morpholin-2-yl(phenyl)methoxy]ethanol;oxalic acid
CID 67598260
but-2-enedioic acid;(2S)-2-[(S)-phenyl-(2,4,6-trichlorophenoxy)methyl]morpholine
CID 68598830
(E)-but-2-enedioic acid;(2S)-2-[(S)-(2,5-dichlorophenoxy)-phenylmethyl]morpholine
CID 68599248
but-2-enedioic acid;(2S)-2-[(S)-(2-chloro-4-methoxyphenoxy)-phenylmethyl]morpholine
CID 68598665
(2S)-2-[phenoxy(phenyl)methyl]morpholine
CID 68539153
(Z)-but-2-enedioic acid;(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol
CID 67598234
(R)-morpholin-2-yl(phenyl)methanol
CID 69108289
3-hydroxy-2-morpholin-2-ylpropanoic acid
CID 174661676
2-[(4-methylphenoxy)-phenylmethyl]morpholine
CID 3029454
2-[(S)-(2,6-difluorophenoxy)-phenylmethyl]morpholine
CID 68542729
(2R)-2-[(S)-(2-methylphenoxy)-phenylmethyl]morpholine
CID 45101528
2-[(S)-phenyl-(2-phenylmethoxyphenoxy)methyl]morpholine
CID 68545339

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-[morpholin-2-yl(phenyl)methoxy]ethanol?
The IUPAC name of but-2-enedioic acid;2-[morpholin-2-yl(phenyl)methoxy]ethanol (CID 67597316) is but-2-enedioic acid;2-[morpholin-2-yl(phenyl)methoxy]ethanol.
What is the SMILES notation for but-2-enedioic acid;2-[morpholin-2-yl(phenyl)methoxy]ethanol?
The canonical SMILES for but-2-enedioic acid;2-[morpholin-2-yl(phenyl)methoxy]ethanol is O=C(O)C=CC(=O)O.OCCOC(c1ccccc1)C1CNCCO1.
What is the InChIKey of but-2-enedioic acid;2-[morpholin-2-yl(phenyl)methoxy]ethanol?
The InChIKey is NXLHEQDTSSKNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3.C4H4O4/c15-7-9-17-13(11-4-2-1-3-5-11)12-10-14-6-8-16-12;5-3(6)1-2-4(7)8/h1-5,12-15H,6-10H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[morpholin-2-yl(phenyl)methoxy]ethanol?
but-2-enedioic acid;2-[morpholin-2-yl(phenyl)methoxy]ethanol has a molecular weight of 353.37 g/mol, XLogP of 0.44, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-[morpholin-2-yl(phenyl)methoxy]ethanol is sourced from PubChem (CID 67597316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).