(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione

C23H22N2O7 — CID 98387277

IUPAC(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H22N2O7/c1-31-17-9-7-14(8-10-17)21(26)19-20(15-4-2-5-16(12-15)25(29)30)24(23(28)22(19)27)13-18-6-3-11-32-18/h2,4-5,7-10,12,18,20,26H,3,6,11,13H2,1H3/b21-19+/t18-,20+/m1/s1
InChIKeyRJKDVZZQSYQPSO-JXQDGVRSSA-N
MW438.44 g/mol
LogP3.20
Rot. Bonds6

About (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione

(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (PubChem CID 98387277) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
PubChem CID98387277
Molecular FormulaC23H22N2O7
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC Name(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H22N2O7/c1-31-17-9-7-14(8-10-17)21(26)19-20(15-4-2-5-16(12-15)25(29)30)24(23(28)22(19)27)13-18-6-3-11-32-18/h2,4-5,7-10,12,18,20,26H,3,6,11,13H2,1H3/b21-19+/t18-,20+/m1/s1
InChIKeyRJKDVZZQSYQPSO-JXQDGVRSSA-N
XLogP3.20
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 7395318
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108619248
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 7395096
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 4633022
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108619228
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108613361
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125655
4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3380422
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1496372
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 11841988
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98377991
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1295636

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (CID 98387277) is (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The InChIKey is RJKDVZZQSYQPSO-JXQDGVRSSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-31-17-9-7-14(8-10-17)21(26)19-20(15-4-2-5-16(12-15)25(29)30)24(23(28)22(19)27)13-18-6-3-11-32-18/h2,4-5,7-10,12,18,20,26H,3,6,11,13H2,1H3/b21-19+/t18-,20+/m1/s1.
What are the key properties of (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione has a molecular weight of 438.44 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 98387277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).