(E)-but-2-enedioic acid;bis(2-(phenylmethoxymethoxymethyl)morpholine)

C30H42N2O10 — CID 6449225

IUPAC(E)-but-2-enedioic acid;bis(2-(phenylmethoxymethoxymethyl)morpholine)
SMILESO=C(O)/C=C/C(=O)O.c1ccc(COCOCC2CNCCO2)cc1.c1ccc(COCOCC2CNCCO2)cc1
InChIInChI=1S/2C13H19NO3.C4H4O4/c2*1-2-4-12(5-3-1)9-15-11-16-10-13-8-14-6-7-17-13;5-3(6)1-2-4(7)8/h2*1-5,13-14H,6-11H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyDKZAAOPXVWYXBP-WXXKFALUSA-N
MW590.67 g/mol
LogP2.04
Rot. Bonds14

About (E)-but-2-enedioic acid;bis(2-(phenylmethoxymethoxymethyl)morpholine)

(E)-but-2-enedioic acid;bis(2-(phenylmethoxymethoxymethyl)morpholine) (PubChem CID 6449225) has the molecular formula C30H42N2O10 and a molecular weight of 590.67 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(2-(phenylmethoxymethoxymethyl)morpholine).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(2-(phenylmethoxymethoxymethyl)morpholine)
PubChem CID6449225
Molecular FormulaC30H42N2O10
Molecular Weight590.67 g/mol
Exact Mass590.28
IUPAC Name(E)-but-2-enedioic acid;bis(2-(phenylmethoxymethoxymethyl)morpholine)
SMILESO=C(O)/C=C/C(=O)O.c1ccc(COCOCC2CNCCO2)cc1.c1ccc(COCOCC2CNCCO2)cc1
InChIInChI=1S/2C13H19NO3.C4H4O4/c2*1-2-4-12(5-3-1)9-15-11-16-10-13-8-14-6-7-17-13;5-3(6)1-2-4(7)8/h2*1-5,13-14H,6-11H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyDKZAAOPXVWYXBP-WXXKFALUSA-N
XLogP2.04
TPSA154.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.67
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol
CID 67598234
but-2-enedioic acid;2-[(2,6-dichlorophenyl)methoxymethyl]morpholine
CID 70455106
(2S)-2-[[4-[[(2S)-morpholin-2-yl]methoxymethyl]phenyl]methoxymethyl]morpholine
CID 170603335
(2R)-2-(phenylmethoxymethoxymethyl)oxirane
CID 129387534
benzyl 2-morpholin-2-ylacetate
CID 66434624
morpholin-2-ylmethyl N-benzylcarbamate
CID 107654723
benzyl N-[[(2R)-morpholin-2-yl]methyl]carbamate
CID 53338708
morpholin-2-ylmethyl benzoate;hydrochloride
CID 19777235
morpholin-2-ylmethyl phenylmethanesulfonate
CID 175699328
(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol
CID 57190648
(2S,6S)-2,6-bis(phenylmethoxymethyl)morpholine
CID 176754636
(2S)-2-(phenylmethoxymethyl)-1,4-oxazepan-5-one
CID 90354901

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis(2-(phenylmethoxymethoxymethyl)morpholine)?
The IUPAC name of (E)-but-2-enedioic acid;bis(2-(phenylmethoxymethoxymethyl)morpholine) (CID 6449225) is (E)-but-2-enedioic acid;bis(2-(phenylmethoxymethoxymethyl)morpholine).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(2-(phenylmethoxymethoxymethyl)morpholine)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(2-(phenylmethoxymethoxymethyl)morpholine) is O=C(O)/C=C/C(=O)O.c1ccc(COCOCC2CNCCO2)cc1.c1ccc(COCOCC2CNCCO2)cc1.
What is the InChIKey of (E)-but-2-enedioic acid;bis(2-(phenylmethoxymethoxymethyl)morpholine)?
The InChIKey is DKZAAOPXVWYXBP-WXXKFALUSA-N. The full InChI is InChI=1S/2C13H19NO3.C4H4O4/c2*1-2-4-12(5-3-1)9-15-11-16-10-13-8-14-6-7-17-13;5-3(6)1-2-4(7)8/h2*1-5,13-14H,6-11H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis(2-(phenylmethoxymethoxymethyl)morpholine)?
(E)-but-2-enedioic acid;bis(2-(phenylmethoxymethoxymethyl)morpholine) has a molecular weight of 590.67 g/mol, XLogP of 2.04, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(2-(phenylmethoxymethoxymethyl)morpholine) is sourced from PubChem (CID 6449225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).