3-hydroxy-2-methyl-6-[(E)-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethenyl]pyran-4-one

C21H25NO4 — CID 164624277

IUPAC3-hydroxy-2-methyl-6-[(E)-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethenyl]pyran-4-one
SMILESCc1oc(/C=C/c2ccc(OCCCN3CCCC3)cc2)cc(=O)c1O
InChIInChI=1S/C21H25NO4/c1-16-21(24)20(23)15-19(26-16)10-7-17-5-8-18(9-6-17)25-14-4-13-22-11-2-3-12-22/h5-10,15,24H,2-4,11-14H2,1H3/b10-7+
InChIKeyJLUPRGCLOPDKDV-JXMROGBWSA-N
MW355.43 g/mol
LogP3.69
Rot. Bonds7

About 3-hydroxy-2-methyl-6-[(E)-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethenyl]pyran-4-one

3-hydroxy-2-methyl-6-[(E)-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethenyl]pyran-4-one (PubChem CID 164624277) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-6-[(E)-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethenyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-methyl-6-[(E)-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethenyl]pyran-4-one
PubChem CID164624277
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name3-hydroxy-2-methyl-6-[(E)-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethenyl]pyran-4-one
SMILESCc1oc(/C=C/c2ccc(OCCCN3CCCC3)cc2)cc(=O)c1O
InChIInChI=1S/C21H25NO4/c1-16-21(24)20(23)15-19(26-16)10-7-17-5-8-18(9-6-17)25-14-4-13-22-11-2-3-12-22/h5-10,15,24H,2-4,11-14H2,1H3/b10-7+
InChIKeyJLUPRGCLOPDKDV-JXMROGBWSA-N
XLogP3.69
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-6-[(E)-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethenyl]pyran-4-one?
The IUPAC name of 3-hydroxy-2-methyl-6-[(E)-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethenyl]pyran-4-one (CID 164624277) is 3-hydroxy-2-methyl-6-[(E)-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethenyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-methyl-6-[(E)-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethenyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-2-methyl-6-[(E)-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethenyl]pyran-4-one is Cc1oc(/C=C/c2ccc(OCCCN3CCCC3)cc2)cc(=O)c1O.
What is the InChIKey of 3-hydroxy-2-methyl-6-[(E)-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethenyl]pyran-4-one?
The InChIKey is JLUPRGCLOPDKDV-JXMROGBWSA-N. The full InChI is InChI=1S/C21H25NO4/c1-16-21(24)20(23)15-19(26-16)10-7-17-5-8-18(9-6-17)25-14-4-13-22-11-2-3-12-22/h5-10,15,24H,2-4,11-14H2,1H3/b10-7+.
What are the key properties of 3-hydroxy-2-methyl-6-[(E)-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethenyl]pyran-4-one?
3-hydroxy-2-methyl-6-[(E)-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethenyl]pyran-4-one has a molecular weight of 355.43 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-6-[(E)-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethenyl]pyran-4-one is sourced from PubChem (CID 164624277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).