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

C23H20N2O6 — CID 27308345

IUPAC(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CC=C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H20N2O6/c1-3-13-24-20(15-5-9-17(10-6-15)25(29)30)19(22(27)23(24)28)21(26)16-7-11-18(12-8-16)31-14-4-2/h3-12,20,26H,1-2,13-14H2/t20-/m0/s1
InChIKeyYHCKHVBLMTWYBT-FQEVSTJZSA-N
MW420.42 g/mol
LogP3.77
Rot. Bonds8

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

(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-prop-2-enylpyrrolidine-2,3-dione (PubChem CID 27308345) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-prop-2-enylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
PubChem CID27308345
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Name(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CC=C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H20N2O6/c1-3-13-24-20(15-5-9-17(10-6-15)25(29)30)19(22(27)23(24)28)21(26)16-7-11-18(12-8-16)31-14-4-2/h3-12,20,26H,1-2,13-14H2/t20-/m0/s1
InChIKeyYHCKHVBLMTWYBT-FQEVSTJZSA-N
XLogP3.77
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione
CID 27305866
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 28664826
4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 3689429
(5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 27308993
(4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98189296
(4E)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 44656996
(5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 7025510
(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 27305802
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 27304009
(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione
CID 27305809
2-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 98380976
(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 6313109

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-prop-2-enylpyrrolidine-2,3-dione (CID 27308345) is (5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-prop-2-enylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-prop-2-enylpyrrolidine-2,3-dione is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CC=C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The InChIKey is YHCKHVBLMTWYBT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H20N2O6/c1-3-13-24-20(15-5-9-17(10-6-15)25(29)30)19(22(27)23(24)28)21(26)16-7-11-18(12-8-16)31-14-4-2/h3-12,20,26H,1-2,13-14H2/t20-/m0/s1.
What are the key properties of (5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-prop-2-enylpyrrolidine-2,3-dione has a molecular weight of 420.42 g/mol, XLogP of 3.77, 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-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-prop-2-enylpyrrolidine-2,3-dione is sourced from PubChem (CID 27308345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).