2-hydroxy-3-methoxy-5-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]benzaldehyde

C20H21NO4 — CID 139552152

IUPAC2-hydroxy-3-methoxy-5-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]benzaldehyde
SMILESCOc1cc(/C=C/c2ccc(N3CCOCC3)cc2)cc(C=O)c1O
InChIInChI=1S/C20H21NO4/c1-24-19-13-16(12-17(14-22)20(19)23)3-2-15-4-6-18(7-5-15)21-8-10-25-11-9-21/h2-7,12-14,23H,8-11H2,1H3/b3-2+
InChIKeyYYWQTOAANNVAFD-NSCUHMNNSA-N
MW339.39 g/mol
LogP3.22
Rot. Bonds5

About 2-hydroxy-3-methoxy-5-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]benzaldehyde

2-hydroxy-3-methoxy-5-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]benzaldehyde (PubChem CID 139552152) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-hydroxy-3-methoxy-5-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-3-methoxy-5-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]benzaldehyde
PubChem CID139552152
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name2-hydroxy-3-methoxy-5-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]benzaldehyde
SMILESCOc1cc(/C=C/c2ccc(N3CCOCC3)cc2)cc(C=O)c1O
InChIInChI=1S/C20H21NO4/c1-24-19-13-16(12-17(14-22)20(19)23)3-2-15-4-6-18(7-5-15)21-8-10-25-11-9-21/h2-7,12-14,23H,8-11H2,1H3/b3-2+
InChIKeyYYWQTOAANNVAFD-NSCUHMNNSA-N
XLogP3.22
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methoxy-5-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]benzaldehyde?
The IUPAC name of 2-hydroxy-3-methoxy-5-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]benzaldehyde (CID 139552152) is 2-hydroxy-3-methoxy-5-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]benzaldehyde.
What is the SMILES notation for 2-hydroxy-3-methoxy-5-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]benzaldehyde?
The canonical SMILES for 2-hydroxy-3-methoxy-5-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]benzaldehyde is COc1cc(/C=C/c2ccc(N3CCOCC3)cc2)cc(C=O)c1O.
What is the InChIKey of 2-hydroxy-3-methoxy-5-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]benzaldehyde?
The InChIKey is YYWQTOAANNVAFD-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H21NO4/c1-24-19-13-16(12-17(14-22)20(19)23)3-2-15-4-6-18(7-5-15)21-8-10-25-11-9-21/h2-7,12-14,23H,8-11H2,1H3/b3-2+.
What are the key properties of 2-hydroxy-3-methoxy-5-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]benzaldehyde?
2-hydroxy-3-methoxy-5-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]benzaldehyde has a molecular weight of 339.39 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methoxy-5-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]benzaldehyde is sourced from PubChem (CID 139552152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).