but-2-enedioic acid;(2S)-2-[(S)-(2-chloro-4-methoxyphenoxy)-phenylmethyl]morpholine

C22H24ClNO7 — CID 68598665

IUPACbut-2-enedioic acid;(2S)-2-[(S)-(2-chloro-4-methoxyphenoxy)-phenylmethyl]morpholine
SMILESCOc1ccc(O[C@@H](c2ccccc2)[C@@H]2CNCCO2)c(Cl)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H20ClNO3.C4H4O4/c1-21-14-7-8-16(15(19)11-14)23-18(13-5-3-2-4-6-13)17-12-20-9-10-22-17;5-3(6)1-2-4(7)8/h2-8,11,17-18,20H,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/t17-,18-;/m0./s1
InChIKeyXYMWGUXEANNSTK-APTPAJQOSA-N
MW449.89 g/mol
LogP3.17
Rot. Bonds7

About but-2-enedioic acid;(2S)-2-[(S)-(2-chloro-4-methoxyphenoxy)-phenylmethyl]morpholine

but-2-enedioic acid;(2S)-2-[(S)-(2-chloro-4-methoxyphenoxy)-phenylmethyl]morpholine (PubChem CID 68598665) has the molecular formula C22H24ClNO7 and a molecular weight of 449.89 g/mol. Its IUPAC name is but-2-enedioic acid;(2S)-2-[(S)-(2-chloro-4-methoxyphenoxy)-phenylmethyl]morpholine.

Molecular Properties

Compound Namebut-2-enedioic acid;(2S)-2-[(S)-(2-chloro-4-methoxyphenoxy)-phenylmethyl]morpholine
PubChem CID68598665
Molecular FormulaC22H24ClNO7
Molecular Weight449.89 g/mol
Exact Mass449.12
IUPAC Namebut-2-enedioic acid;(2S)-2-[(S)-(2-chloro-4-methoxyphenoxy)-phenylmethyl]morpholine
SMILESCOc1ccc(O[C@@H](c2ccccc2)[C@@H]2CNCCO2)c(Cl)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H20ClNO3.C4H4O4/c1-21-14-7-8-16(15(19)11-14)23-18(13-5-3-2-4-6-13)17-12-20-9-10-22-17;5-3(6)1-2-4(7)8/h2-8,11,17-18,20H,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/t17-,18-;/m0./s1
InChIKeyXYMWGUXEANNSTK-APTPAJQOSA-N
XLogP3.17
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;(2S)-2-[(S)-(2,5-dichlorophenoxy)-phenylmethyl]morpholine
CID 68599248
but-2-enedioic acid;(2S)-2-[(S)-phenyl-(2,4,6-trichlorophenoxy)methyl]morpholine
CID 68598830
2-[(4-chloro-3-methoxyphenoxy)-phenylmethyl]morpholine
CID 68599492
(2S)-2-[(2-chloro-4-fluorophenoxy)-(3-methoxyphenyl)methyl]morpholine;hydrochloride
CID 68598644
2-[(2-methoxy-4-methylphenoxy)-phenylmethyl]morpholine
CID 68599939
(2S)-2-[(S)-(3-chloro-2-methoxyphenoxy)-phenylmethyl]morpholine
CID 68600973
(2S)-2-[(4-chloro-2-methoxyphenoxy)-(3-methoxyphenyl)methyl]morpholine
CID 68598616
(2R)-2-[(S)-(2-methylphenoxy)-phenylmethyl]morpholine
CID 45101528
(2S)-2-[(2-chloro-4-fluorophenoxy)-(3-methylphenyl)methyl]morpholine
CID 68596273
but-2-enedioic acid;2-[morpholin-2-yl(phenyl)methoxy]ethanol
CID 67597316
(2S)-2-[phenoxy(phenyl)methyl]morpholine
CID 68539153
(2S)-2-[(R)-(4-chloro-2-ethoxyphenoxy)-phenylmethyl]morpholine
CID 68597009

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;(2S)-2-[(S)-(2-chloro-4-methoxyphenoxy)-phenylmethyl]morpholine?
The IUPAC name of but-2-enedioic acid;(2S)-2-[(S)-(2-chloro-4-methoxyphenoxy)-phenylmethyl]morpholine (CID 68598665) is but-2-enedioic acid;(2S)-2-[(S)-(2-chloro-4-methoxyphenoxy)-phenylmethyl]morpholine.
What is the SMILES notation for but-2-enedioic acid;(2S)-2-[(S)-(2-chloro-4-methoxyphenoxy)-phenylmethyl]morpholine?
The canonical SMILES for but-2-enedioic acid;(2S)-2-[(S)-(2-chloro-4-methoxyphenoxy)-phenylmethyl]morpholine is COc1ccc(O[C@@H](c2ccccc2)[C@@H]2CNCCO2)c(Cl)c1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;(2S)-2-[(S)-(2-chloro-4-methoxyphenoxy)-phenylmethyl]morpholine?
The InChIKey is XYMWGUXEANNSTK-APTPAJQOSA-N. The full InChI is InChI=1S/C18H20ClNO3.C4H4O4/c1-21-14-7-8-16(15(19)11-14)23-18(13-5-3-2-4-6-13)17-12-20-9-10-22-17;5-3(6)1-2-4(7)8/h2-8,11,17-18,20H,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/t17-,18-;/m0./s1.
What are the key properties of but-2-enedioic acid;(2S)-2-[(S)-(2-chloro-4-methoxyphenoxy)-phenylmethyl]morpholine?
but-2-enedioic acid;(2S)-2-[(S)-(2-chloro-4-methoxyphenoxy)-phenylmethyl]morpholine has a molecular weight of 449.89 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;(2S)-2-[(S)-(2-chloro-4-methoxyphenoxy)-phenylmethyl]morpholine is sourced from PubChem (CID 68598665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).