2-[(3S)-3-[(2-ethenyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]benzaldehyde

C21H21NO5 — CID 160600088

IUPAC2-[(3S)-3-[(2-ethenyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]benzaldehyde
SMILESC=Cc1c(O)cccc1OC[C@@H]1COCCN1C(=O)c1ccccc1C=O
InChIInChI=1S/C21H21NO5/c1-2-17-19(24)8-5-9-20(17)27-14-16-13-26-11-10-22(16)21(25)18-7-4-3-6-15(18)12-23/h2-9,12,16,24H,1,10-11,13-14H2/t16-/m0/s1
InChIKeyHRRJGAIIUNUIAU-INIZCTEOSA-N
MW367.40 g/mol
LogP2.77
Rot. Bonds6

About 2-[(3S)-3-[(2-ethenyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]benzaldehyde

2-[(3S)-3-[(2-ethenyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]benzaldehyde (PubChem CID 160600088) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[(3S)-3-[(2-ethenyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]benzaldehyde.

Molecular Properties

Compound Name2-[(3S)-3-[(2-ethenyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]benzaldehyde
PubChem CID160600088
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name2-[(3S)-3-[(2-ethenyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]benzaldehyde
SMILESC=Cc1c(O)cccc1OC[C@@H]1COCCN1C(=O)c1ccccc1C=O
InChIInChI=1S/C21H21NO5/c1-2-17-19(24)8-5-9-20(17)27-14-16-13-26-11-10-22(16)21(25)18-7-4-3-6-15(18)12-23/h2-9,12,16,24H,1,10-11,13-14H2/t16-/m0/s1
InChIKeyHRRJGAIIUNUIAU-INIZCTEOSA-N
XLogP2.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3S)-4-(2-formylbenzoyl)morpholin-3-yl]methoxy]-6-hydroxybenzaldehyde
CID 146525169
2-[(3S)-3-[(2-formylphenoxy)methyl]morpholine-4-carbonyl]-6-hydroxybenzaldehyde
CID 146464658
2-[(3S)-3-[(2-formyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]-6-hydroxybenzaldehyde
CID 146464571
2-[3-[(2-formyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]-6-hydroxybenzaldehyde
CID 146464572
2-hydroxy-6-[[4-[2-(hydroxymethyl)benzoyl]morpholin-3-yl]methoxy]benzaldehyde
CID 146567661
2-hydroxy-6-[[(3S)-4-[2-(2-methoxyethyl)benzoyl]morpholin-3-yl]methoxy]benzaldehyde
CID 146567611
2-[[(2R)-1-(2-formylbenzoyl)piperidin-2-yl]methoxy]-6-hydroxybenzaldehyde
CID 146525211
2-hydroxy-6-[[(3S)-4-[2-(2-hydroxypropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde
CID 146567615
2-hydroxy-6-[[(3S)-4-[2-(2-hydroxy-2-methylpropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde
CID 146567643
2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde;sulfuric acid
CID 175505949
ethanesulfonic acid;2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde
CID 175505929
2-ethoxy-6-[(3R)-3-(hydroxymethyl)morpholine-4-carbonyl]benzaldehyde
CID 146464591

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(2-ethenyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]benzaldehyde?
The IUPAC name of 2-[(3S)-3-[(2-ethenyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]benzaldehyde (CID 160600088) is 2-[(3S)-3-[(2-ethenyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]benzaldehyde.
What is the SMILES notation for 2-[(3S)-3-[(2-ethenyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]benzaldehyde?
The canonical SMILES for 2-[(3S)-3-[(2-ethenyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]benzaldehyde is C=Cc1c(O)cccc1OC[C@@H]1COCCN1C(=O)c1ccccc1C=O.
What is the InChIKey of 2-[(3S)-3-[(2-ethenyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]benzaldehyde?
The InChIKey is HRRJGAIIUNUIAU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21NO5/c1-2-17-19(24)8-5-9-20(17)27-14-16-13-26-11-10-22(16)21(25)18-7-4-3-6-15(18)12-23/h2-9,12,16,24H,1,10-11,13-14H2/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-[(2-ethenyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]benzaldehyde?
2-[(3S)-3-[(2-ethenyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]benzaldehyde has a molecular weight of 367.40 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(2-ethenyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]benzaldehyde is sourced from PubChem (CID 160600088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).