but-2-enedioic acid;(2S)-2-[(S)-phenyl-(2,4,6-trichlorophenoxy)methyl]morpholine

C21H20Cl3NO6 — CID 68598830

IUPACbut-2-enedioic acid;(2S)-2-[(S)-phenyl-(2,4,6-trichlorophenoxy)methyl]morpholine
SMILESClc1cc(Cl)c(O[C@@H](c2ccccc2)[C@@H]2CNCCO2)c(Cl)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H16Cl3NO2.C4H4O4/c18-12-8-13(19)17(14(20)9-12)23-16(11-4-2-1-3-5-11)15-10-21-6-7-22-15;5-3(6)1-2-4(7)8/h1-5,8-9,15-16,21H,6-7,10H2;1-2H,(H,5,6)(H,7,8)/t15-,16-;/m0./s1
InChIKeyCMAJDZBOXMUBDJ-MOGJOVFKSA-N
MW488.75 g/mol
LogP4.47
Rot. Bonds6

About but-2-enedioic acid;(2S)-2-[(S)-phenyl-(2,4,6-trichlorophenoxy)methyl]morpholine

but-2-enedioic acid;(2S)-2-[(S)-phenyl-(2,4,6-trichlorophenoxy)methyl]morpholine (PubChem CID 68598830) has the molecular formula C21H20Cl3NO6 and a molecular weight of 488.75 g/mol. Its IUPAC name is but-2-enedioic acid;(2S)-2-[(S)-phenyl-(2,4,6-trichlorophenoxy)methyl]morpholine.

Molecular Properties

Compound Namebut-2-enedioic acid;(2S)-2-[(S)-phenyl-(2,4,6-trichlorophenoxy)methyl]morpholine
PubChem CID68598830
Molecular FormulaC21H20Cl3NO6
Molecular Weight488.75 g/mol
Exact Mass487.04
IUPAC Namebut-2-enedioic acid;(2S)-2-[(S)-phenyl-(2,4,6-trichlorophenoxy)methyl]morpholine
SMILESClc1cc(Cl)c(O[C@@H](c2ccccc2)[C@@H]2CNCCO2)c(Cl)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H16Cl3NO2.C4H4O4/c18-12-8-13(19)17(14(20)9-12)23-16(11-4-2-1-3-5-11)15-10-21-6-7-22-15;5-3(6)1-2-4(7)8/h1-5,8-9,15-16,21H,6-7,10H2;1-2H,(H,5,6)(H,7,8)/t15-,16-;/m0./s1
InChIKeyCMAJDZBOXMUBDJ-MOGJOVFKSA-N
XLogP4.47
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.75
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 but-2-enedioic acid;(2S)-2-[(S)-phenyl-(2,4,6-trichlorophenoxy)methyl]morpholine?
The IUPAC name of but-2-enedioic acid;(2S)-2-[(S)-phenyl-(2,4,6-trichlorophenoxy)methyl]morpholine (CID 68598830) is but-2-enedioic acid;(2S)-2-[(S)-phenyl-(2,4,6-trichlorophenoxy)methyl]morpholine.
What is the SMILES notation for but-2-enedioic acid;(2S)-2-[(S)-phenyl-(2,4,6-trichlorophenoxy)methyl]morpholine?
The canonical SMILES for but-2-enedioic acid;(2S)-2-[(S)-phenyl-(2,4,6-trichlorophenoxy)methyl]morpholine is Clc1cc(Cl)c(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)-phenyl-(2,4,6-trichlorophenoxy)methyl]morpholine?
The InChIKey is CMAJDZBOXMUBDJ-MOGJOVFKSA-N. The full InChI is InChI=1S/C17H16Cl3NO2.C4H4O4/c18-12-8-13(19)17(14(20)9-12)23-16(11-4-2-1-3-5-11)15-10-21-6-7-22-15;5-3(6)1-2-4(7)8/h1-5,8-9,15-16,21H,6-7,10H2;1-2H,(H,5,6)(H,7,8)/t15-,16-;/m0./s1.
What are the key properties of but-2-enedioic acid;(2S)-2-[(S)-phenyl-(2,4,6-trichlorophenoxy)methyl]morpholine?
but-2-enedioic acid;(2S)-2-[(S)-phenyl-(2,4,6-trichlorophenoxy)methyl]morpholine has a molecular weight of 488.75 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;(2S)-2-[(S)-phenyl-(2,4,6-trichlorophenoxy)methyl]morpholine is sourced from PubChem (CID 68598830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).