but-2-enedioic acid;2-[(2,6-dichlorophenyl)methoxymethyl]morpholine

C16H19Cl2NO6 — CID 70455106

IUPACbut-2-enedioic acid;2-[(2,6-dichlorophenyl)methoxymethyl]morpholine
SMILESClc1cccc(Cl)c1COCC1CNCCO1.O=C(O)C=CC(=O)O
InChIInChI=1S/C12H15Cl2NO2.C4H4O4/c13-11-2-1-3-12(14)10(11)8-16-7-9-6-15-4-5-17-9;5-3(6)1-2-4(7)8/h1-3,9,15H,4-8H2;1-2H,(H,5,6)(H,7,8)
InChIKeyQOFFLKYIDMRSSV-UHFFFAOYSA-N
MW392.24 g/mol
LogP2.21
Rot. Bonds6

About but-2-enedioic acid;2-[(2,6-dichlorophenyl)methoxymethyl]morpholine

but-2-enedioic acid;2-[(2,6-dichlorophenyl)methoxymethyl]morpholine (PubChem CID 70455106) has the molecular formula C16H19Cl2NO6 and a molecular weight of 392.24 g/mol. Its IUPAC name is but-2-enedioic acid;2-[(2,6-dichlorophenyl)methoxymethyl]morpholine.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[(2,6-dichlorophenyl)methoxymethyl]morpholine
PubChem CID70455106
Molecular FormulaC16H19Cl2NO6
Molecular Weight392.24 g/mol
Exact Mass391.06
IUPAC Namebut-2-enedioic acid;2-[(2,6-dichlorophenyl)methoxymethyl]morpholine
SMILESClc1cccc(Cl)c1COCC1CNCCO1.O=C(O)C=CC(=O)O
InChIInChI=1S/C12H15Cl2NO2.C4H4O4/c13-11-2-1-3-12(14)10(11)8-16-7-9-6-15-4-5-17-9;5-3(6)1-2-4(7)8/h1-3,9,15H,4-8H2;1-2H,(H,5,6)(H,7,8)
InChIKeyQOFFLKYIDMRSSV-UHFFFAOYSA-N
XLogP2.21
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 52.21
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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Related Compounds

(E)-but-2-enedioic acid;bis(2-(phenylmethoxymethoxymethyl)morpholine)
CID 6449225
(Z)-but-2-enedioic acid;(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol
CID 67598234
(2S)-2-[(2,6-dichlorophenoxy)methyl]morpholine
CID 42048862
(2S)-2-[[4-[[(2S)-morpholin-2-yl]methoxymethyl]phenyl]methoxymethyl]morpholine
CID 170603335
(2R)-2-[(2-chlorophenoxy)methyl]morpholine
CID 42048764
(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol
CID 57190648
(E)-but-2-enedioic acid;(2S)-2-[[3-(3-chlorophenyl)-2-methoxy-4-methylphenoxy]methyl]morpholine
CID 68598997
2,6-dichloro-N-(morpholin-2-ylmethyl)benzamide
CID 113287074
morpholin-2-ylmethyl benzoate;hydrochloride
CID 19777235
bis(morpholin-2-ylmethyl) (Z)-but-2-enedioate
CID 66662905
3-(morpholin-2-ylmethoxy)benzoic acid
CID 174949498
5-[(2,6-dichlorophenyl)methoxy]-N-methyl-N-(morpholin-2-ylmethyl)pyrimidin-2-amine
CID 170608853

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-[(2,6-dichlorophenyl)methoxymethyl]morpholine?
The IUPAC name of but-2-enedioic acid;2-[(2,6-dichlorophenyl)methoxymethyl]morpholine (CID 70455106) is but-2-enedioic acid;2-[(2,6-dichlorophenyl)methoxymethyl]morpholine.
What is the SMILES notation for but-2-enedioic acid;2-[(2,6-dichlorophenyl)methoxymethyl]morpholine?
The canonical SMILES for but-2-enedioic acid;2-[(2,6-dichlorophenyl)methoxymethyl]morpholine is Clc1cccc(Cl)c1COCC1CNCCO1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-[(2,6-dichlorophenyl)methoxymethyl]morpholine?
The InChIKey is QOFFLKYIDMRSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2.C4H4O4/c13-11-2-1-3-12(14)10(11)8-16-7-9-6-15-4-5-17-9;5-3(6)1-2-4(7)8/h1-3,9,15H,4-8H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[(2,6-dichlorophenyl)methoxymethyl]morpholine?
but-2-enedioic acid;2-[(2,6-dichlorophenyl)methoxymethyl]morpholine has a molecular weight of 392.24 g/mol, XLogP of 2.21, 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;2-[(2,6-dichlorophenyl)methoxymethyl]morpholine is sourced from PubChem (CID 70455106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).