(E)-but-2-enedioic acid;3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one

C20H26N2O7 — CID 67623511

IUPAC(E)-but-2-enedioic acid;3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one
SMILESO=C(O)/C=C/C(=O)O.O=C1OCCN1C(CCN1CCOCC1)c1ccccc1
InChIInChI=1S/C16H22N2O3.C4H4O4/c19-16-18(10-13-21-16)15(14-4-2-1-3-5-14)6-7-17-8-11-20-12-9-17;5-3(6)1-2-4(7)8/h1-5,15H,6-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVGYJCLHEZDWMKI-WLHGVMLRSA-N
MW406.44 g/mol
LogP1.61
Rot. Bonds7

About (E)-but-2-enedioic acid;3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one

(E)-but-2-enedioic acid;3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one (PubChem CID 67623511) has the molecular formula C20H26N2O7 and a molecular weight of 406.44 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one
PubChem CID67623511
Molecular FormulaC20H26N2O7
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Name(E)-but-2-enedioic acid;3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one
SMILESO=C(O)/C=C/C(=O)O.O=C1OCCN1C(CCN1CCOCC1)c1ccccc1
InChIInChI=1S/C16H22N2O3.C4H4O4/c19-16-18(10-13-21-16)15(14-4-2-1-3-5-14)6-7-17-8-11-20-12-9-17;5-3(6)1-2-4(7)8/h1-5,15H,6-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVGYJCLHEZDWMKI-WLHGVMLRSA-N
XLogP1.61
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one?
The IUPAC name of (E)-but-2-enedioic acid;3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one (CID 67623511) is (E)-but-2-enedioic acid;3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (E)-but-2-enedioic acid;3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (E)-but-2-enedioic acid;3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one is O=C(O)/C=C/C(=O)O.O=C1OCCN1C(CCN1CCOCC1)c1ccccc1.
What is the InChIKey of (E)-but-2-enedioic acid;3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one?
The InChIKey is VGYJCLHEZDWMKI-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H22N2O3.C4H4O4/c19-16-18(10-13-21-16)15(14-4-2-1-3-5-14)6-7-17-8-11-20-12-9-17;5-3(6)1-2-4(7)8/h1-5,15H,6-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one?
(E)-but-2-enedioic acid;3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one has a molecular weight of 406.44 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 67623511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).