3-hydroxy-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]anilino]methyl]pyran-4-one

C25H24N2O4 — CID 129142532

IUPAC3-hydroxy-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]anilino]methyl]pyran-4-one
SMILESO=c1ccoc(CNc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1O
InChIInChI=1S/C25H24N2O4/c28-23-11-14-31-24(25(23)29)17-26-22-9-7-20(8-10-22)2-1-19-3-5-21(6-4-19)18-27-12-15-30-16-13-27/h3-11,14,26,29H,12-13,15-18H2
InChIKeyCLPODSXWIHMRTN-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.19
Rot. Bonds5

About 3-hydroxy-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]anilino]methyl]pyran-4-one

3-hydroxy-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]anilino]methyl]pyran-4-one (PubChem CID 129142532) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]anilino]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]anilino]methyl]pyran-4-one
PubChem CID129142532
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name3-hydroxy-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]anilino]methyl]pyran-4-one
SMILESO=c1ccoc(CNc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1O
InChIInChI=1S/C25H24N2O4/c28-23-11-14-31-24(25(23)29)17-26-22-9-7-20(8-10-22)2-1-19-3-5-21(6-4-19)18-27-12-15-30-16-13-27/h3-11,14,26,29H,12-13,15-18H2
InChIKeyCLPODSXWIHMRTN-UHFFFAOYSA-N
XLogP3.19
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]anilino]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]anilino]methyl]pyran-4-one (CID 129142532) is 3-hydroxy-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]anilino]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]anilino]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]anilino]methyl]pyran-4-one is O=c1ccoc(CNc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1O.
What is the InChIKey of 3-hydroxy-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]anilino]methyl]pyran-4-one?
The InChIKey is CLPODSXWIHMRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c28-23-11-14-31-24(25(23)29)17-26-22-9-7-20(8-10-22)2-1-19-3-5-21(6-4-19)18-27-12-15-30-16-13-27/h3-11,14,26,29H,12-13,15-18H2.
What are the key properties of 3-hydroxy-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]anilino]methyl]pyran-4-one?
3-hydroxy-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]anilino]methyl]pyran-4-one has a molecular weight of 416.48 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]anilino]methyl]pyran-4-one is sourced from PubChem (CID 129142532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).