(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C23H26N2O5 — CID 27795039

IUPAC(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccnc1
InChIInChI=1S/C23H26N2O5/c1-15(2)30-18-9-7-16(8-10-18)21(26)19-20(17-6-4-11-24-14-17)25(12-5-13-29-3)23(28)22(19)27/h4,6-11,14-15,20,26H,5,12-13H2,1-3H3/t20-/m0/s1
InChIKeyUWZKMADUIXPFRF-FQEVSTJZSA-N
MW410.47 g/mol
LogP3.33
Rot. Bonds8

About (5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 27795039) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID27795039
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccnc1
InChIInChI=1S/C23H26N2O5/c1-15(2)30-18-9-7-16(8-10-18)21(26)19-20(17-6-4-11-24-14-17)25(12-5-13-29-3)23(28)22(19)27/h4,6-11,14-15,20,26H,5,12-13H2,1-3H3/t20-/m0/s1
InChIKeyUWZKMADUIXPFRF-FQEVSTJZSA-N
XLogP3.33
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631453
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7394420
3-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 7394417
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 97037349
2-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium
CID 6996885
4-[hydroxy(phenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 74938513
(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98326662
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628637
[3-[(3Z)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611250
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586596
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592155
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 6238829

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 27795039) is (5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)C(=C(O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccnc1.
What is the InChIKey of (5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is UWZKMADUIXPFRF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-15(2)30-18-9-7-16(8-10-18)21(26)19-20(17-6-4-11-24-14-17)25(12-5-13-29-3)23(28)22(19)27/h4,6-11,14-15,20,26H,5,12-13H2,1-3H3/t20-/m0/s1.
What are the key properties of (5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 410.47 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 27795039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).