3-hydroxy-2-[2-(4-methoxyphenyl)-1-[3-(N-methylanilino)propylamino]-2-oxoethyl]-6-methylpyran-4-one

C25H28N2O5 — CID 139029904

IUPAC3-hydroxy-2-[2-(4-methoxyphenyl)-1-[3-(N-methylanilino)propylamino]-2-oxoethyl]-6-methylpyran-4-one
SMILESCOc1ccc(C(=O)C(NCCCN(C)c2ccccc2)c2oc(C)cc(=O)c2O)cc1
InChIInChI=1S/C25H28N2O5/c1-17-16-21(28)24(30)25(32-17)22(23(29)18-10-12-20(31-3)13-11-18)26-14-7-15-27(2)19-8-5-4-6-9-19/h4-6,8-13,16,22,26,30H,7,14-15H2,1-3H3
InChIKeyXQGXWYUWMHSVMK-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.70
Rot. Bonds10

About 3-hydroxy-2-[2-(4-methoxyphenyl)-1-[3-(N-methylanilino)propylamino]-2-oxoethyl]-6-methylpyran-4-one

3-hydroxy-2-[2-(4-methoxyphenyl)-1-[3-(N-methylanilino)propylamino]-2-oxoethyl]-6-methylpyran-4-one (PubChem CID 139029904) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-hydroxy-2-[2-(4-methoxyphenyl)-1-[3-(N-methylanilino)propylamino]-2-oxoethyl]-6-methylpyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[2-(4-methoxyphenyl)-1-[3-(N-methylanilino)propylamino]-2-oxoethyl]-6-methylpyran-4-one
PubChem CID139029904
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name3-hydroxy-2-[2-(4-methoxyphenyl)-1-[3-(N-methylanilino)propylamino]-2-oxoethyl]-6-methylpyran-4-one
SMILESCOc1ccc(C(=O)C(NCCCN(C)c2ccccc2)c2oc(C)cc(=O)c2O)cc1
InChIInChI=1S/C25H28N2O5/c1-17-16-21(28)24(30)25(32-17)22(23(29)18-10-12-20(31-3)13-11-18)26-14-7-15-27(2)19-8-5-4-6-9-19/h4-6,8-13,16,22,26,30H,7,14-15H2,1-3H3
InChIKeyXQGXWYUWMHSVMK-UHFFFAOYSA-N
XLogP3.70
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(4-methoxyphenyl)-1-[3-(N-methylanilino)propylamino]-2-oxoethyl]-6-methylpyran-4-one?
The IUPAC name of 3-hydroxy-2-[2-(4-methoxyphenyl)-1-[3-(N-methylanilino)propylamino]-2-oxoethyl]-6-methylpyran-4-one (CID 139029904) is 3-hydroxy-2-[2-(4-methoxyphenyl)-1-[3-(N-methylanilino)propylamino]-2-oxoethyl]-6-methylpyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[2-(4-methoxyphenyl)-1-[3-(N-methylanilino)propylamino]-2-oxoethyl]-6-methylpyran-4-one?
The canonical SMILES for 3-hydroxy-2-[2-(4-methoxyphenyl)-1-[3-(N-methylanilino)propylamino]-2-oxoethyl]-6-methylpyran-4-one is COc1ccc(C(=O)C(NCCCN(C)c2ccccc2)c2oc(C)cc(=O)c2O)cc1.
What is the InChIKey of 3-hydroxy-2-[2-(4-methoxyphenyl)-1-[3-(N-methylanilino)propylamino]-2-oxoethyl]-6-methylpyran-4-one?
The InChIKey is XQGXWYUWMHSVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-17-16-21(28)24(30)25(32-17)22(23(29)18-10-12-20(31-3)13-11-18)26-14-7-15-27(2)19-8-5-4-6-9-19/h4-6,8-13,16,22,26,30H,7,14-15H2,1-3H3.
What are the key properties of 3-hydroxy-2-[2-(4-methoxyphenyl)-1-[3-(N-methylanilino)propylamino]-2-oxoethyl]-6-methylpyran-4-one?
3-hydroxy-2-[2-(4-methoxyphenyl)-1-[3-(N-methylanilino)propylamino]-2-oxoethyl]-6-methylpyran-4-one has a molecular weight of 436.51 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-(4-methoxyphenyl)-1-[3-(N-methylanilino)propylamino]-2-oxoethyl]-6-methylpyran-4-one is sourced from PubChem (CID 139029904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).