3-hydroxy-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]anilino]methyl]pyran-4-one

C27H24N2O4 — CID 129142188

IUPAC3-hydroxy-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]anilino]methyl]pyran-4-one
SMILESO=c1ccoc(CNc2ccc(C#CC#Cc3ccc(CN4CCOCC4)cc3)cc2)c1O
InChIInChI=1S/C27H24N2O4/c30-25-13-16-33-26(27(25)31)19-28-24-11-9-22(10-12-24)4-2-1-3-21-5-7-23(8-6-21)20-29-14-17-32-18-15-29/h5-13,16,28,31H,14-15,17-20H2
InChIKeyGSHNJMSCCLXWJR-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.19
Rot. Bonds5

About 3-hydroxy-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]anilino]methyl]pyran-4-one

3-hydroxy-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]anilino]methyl]pyran-4-one (PubChem CID 129142188) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]anilino]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]anilino]methyl]pyran-4-one
PubChem CID129142188
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name3-hydroxy-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]anilino]methyl]pyran-4-one
SMILESO=c1ccoc(CNc2ccc(C#CC#Cc3ccc(CN4CCOCC4)cc3)cc2)c1O
InChIInChI=1S/C27H24N2O4/c30-25-13-16-33-26(27(25)31)19-28-24-11-9-22(10-12-24)4-2-1-3-21-5-7-23(8-6-21)20-29-14-17-32-18-15-29/h5-13,16,28,31H,14-15,17-20H2
InChIKeyGSHNJMSCCLXWJR-UHFFFAOYSA-N
XLogP3.19
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
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-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]anilino]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]anilino]methyl]pyran-4-one (CID 129142188) is 3-hydroxy-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]anilino]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]anilino]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]anilino]methyl]pyran-4-one is O=c1ccoc(CNc2ccc(C#CC#Cc3ccc(CN4CCOCC4)cc3)cc2)c1O.
What is the InChIKey of 3-hydroxy-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]anilino]methyl]pyran-4-one?
The InChIKey is GSHNJMSCCLXWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c30-25-13-16-33-26(27(25)31)19-28-24-11-9-22(10-12-24)4-2-1-3-21-5-7-23(8-6-21)20-29-14-17-32-18-15-29/h5-13,16,28,31H,14-15,17-20H2.
What are the key properties of 3-hydroxy-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]anilino]methyl]pyran-4-one?
3-hydroxy-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]anilino]methyl]pyran-4-one has a molecular weight of 440.50 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-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]anilino]methyl]pyran-4-one is sourced from PubChem (CID 129142188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).