3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one

C24H20N2O5 — CID 646495

IUPAC3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
SMILESC=CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccncc2)c1
InChIInChI=1S/C24H20N2O5/c1-2-12-30-18-6-3-5-17(14-18)21-20(22(27)19-7-4-13-31-19)23(28)24(29)26(21)15-16-8-10-25-11-9-16/h2-11,13-14,21,28H,1,12,15H2
InChIKeyOHMKVEWWMYBGEC-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.02
Rot. Bonds8

About 3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one

3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (PubChem CID 646495) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
PubChem CID646495
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
SMILESC=CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccncc2)c1
InChIInChI=1S/C24H20N2O5/c1-2-12-30-18-6-3-5-17(14-18)21-20(22(27)19-7-4-13-31-19)23(28)24(29)26(21)15-16-8-10-25-11-9-16/h2-11,13-14,21,28H,1,12,15H2
InChIKeyOHMKVEWWMYBGEC-UHFFFAOYSA-N
XLogP4.02
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (CID 646495) is 3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is C=CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccncc2)c1.
What is the InChIKey of 3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is OHMKVEWWMYBGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-2-12-30-18-6-3-5-17(14-18)21-20(22(27)19-7-4-13-31-19)23(28)24(29)26(21)15-16-8-10-25-11-9-16/h2-11,13-14,21,28H,1,12,15H2.
What are the key properties of 3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 416.43 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 646495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).