(5S)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione

C27H29NO4 — CID 27308364

IUPAC(5S)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CC=C)[C@H]2c2ccc(C(C)C)cc2)c(C)c1
InChIInChI=1S/C27H29NO4/c1-6-14-28-24(20-10-8-19(9-11-20)17(3)4)23(26(30)27(28)31)25(29)22-13-12-21(16-18(22)5)32-15-7-2/h6-13,16-17,24,29H,1-2,14-15H2,3-5H3/t24-/m0/s1
InChIKeyCUSKRJBZOVTACI-DEOSSOPVSA-N
MW431.53 g/mol
LogP5.29
Rot. Bonds8

About (5S)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione

(5S)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione (PubChem CID 27308364) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
PubChem CID27308364
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name(5S)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CC=C)[C@H]2c2ccc(C(C)C)cc2)c(C)c1
InChIInChI=1S/C27H29NO4/c1-6-14-28-24(20-10-8-19(9-11-20)17(3)4)23(26(30)27(28)31)25(29)22-13-12-21(16-18(22)5)32-15-7-2/h6-13,16-17,24,29H,1-2,14-15H2,3-5H3/t24-/m0/s1
InChIKeyCUSKRJBZOVTACI-DEOSSOPVSA-N
XLogP5.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.29
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

1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 5074842
(5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 27309247
(4E)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6028795
2-[(2S)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 7013227
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 126477508
(5S)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 31726216
(5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 31558168
(5S)-5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 30171009
(5S)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 31557996
1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2910774
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 3355125
(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione
CID 27305866

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione (CID 27308364) is (5S)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CC=C)[C@H]2c2ccc(C(C)C)cc2)c(C)c1.
What is the InChIKey of (5S)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The InChIKey is CUSKRJBZOVTACI-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29NO4/c1-6-14-28-24(20-10-8-19(9-11-20)17(3)4)23(26(30)27(28)31)25(29)22-13-12-21(16-18(22)5)32-15-7-2/h6-13,16-17,24,29H,1-2,14-15H2,3-5H3/t24-/m0/s1.
What are the key properties of (5S)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
(5S)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione has a molecular weight of 431.53 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione is sourced from PubChem (CID 27308364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).