(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione

C23H23NO4 — CID 27305809

IUPAC(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCN1C(=O)C(=O)C(=C(O)c2ccc(OCCC)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H23NO4/c1-3-14-24-20(16-8-6-5-7-9-16)19(22(26)23(24)27)21(25)17-10-12-18(13-11-17)28-15-4-2/h3,5-13,20,25H,1,4,14-15H2,2H3/t20-/m0/s1
InChIKeyKPMUWRLAFFSPDK-FQEVSTJZSA-N
MW377.44 g/mol
LogP4.08
Rot. Bonds7

About (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione

(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione (PubChem CID 27305809) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione
PubChem CID27305809
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCN1C(=O)C(=O)C(=C(O)c2ccc(OCCC)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H23NO4/c1-3-14-24-20(16-8-6-5-7-9-16)19(22(26)23(24)27)21(25)17-10-12-18(13-11-17)28-15-4-2/h3,5-13,20,25H,1,4,14-15H2,2H3/t20-/m0/s1
InChIKeyKPMUWRLAFFSPDK-FQEVSTJZSA-N
XLogP4.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 27305802
(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione
CID 27305866
(5S)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione
CID 27305800
4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 73260059
1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 3378057
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40879609
(5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 27308993
(5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 7025510
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6157243
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 7023449
2-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 7023450
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 27302783

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione (CID 27305809) is (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione is C=CCN1C(=O)C(=O)C(=C(O)c2ccc(OCCC)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione?
The InChIKey is KPMUWRLAFFSPDK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23NO4/c1-3-14-24-20(16-8-6-5-7-9-16)19(22(26)23(24)27)21(25)17-10-12-18(13-11-17)28-15-4-2/h3,5-13,20,25H,1,4,14-15H2,2H3/t20-/m0/s1.
What are the key properties of (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione?
(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione has a molecular weight of 377.44 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione is sourced from PubChem (CID 27305809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).