(5S)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione

C25H29NO5 — CID 7371616

IUPAC(5S)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H29NO5/c1-16(2)15-31-20-11-10-19(14-17(20)3)23(27)21-22(18-8-6-5-7-9-18)26(12-13-30-4)25(29)24(21)28/h5-11,14,16,22,27H,12-13,15H2,1-4H3/t22-/m0/s1
InChIKeyMQQDJCAHHZTWOH-QFIPXVFZSA-N
MW423.51 g/mol
LogP4.10
Rot. Bonds8

About (5S)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione

(5S)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 7371616) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (5S)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID7371616
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name(5S)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H29NO5/c1-16(2)15-31-20-11-10-19(14-17(20)3)23(27)21-22(18-8-6-5-7-9-18)26(12-13-30-4)25(29)24(21)28/h5-11,14,16,22,27H,12-13,15H2,1-4H3/t22-/m0/s1
InChIKeyMQQDJCAHHZTWOH-QFIPXVFZSA-N
XLogP4.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(4E,5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98350535
(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613119
(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 40995056
(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6280164
4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 5133208
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 7371754
(4E,5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98317736
1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 3148736
(4E,5R)-5-(4-chlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98348110
(5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 40909737
(4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98533290
(4E,5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98490463

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione (CID 7371616) is (5S)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione is COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccccc1.
What is the InChIKey of (5S)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is MQQDJCAHHZTWOH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29NO5/c1-16(2)15-31-20-11-10-19(14-17(20)3)23(27)21-22(18-8-6-5-7-9-18)26(12-13-30-4)25(29)24(21)28/h5-11,14,16,22,27H,12-13,15H2,1-4H3/t22-/m0/s1.
What are the key properties of (5S)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione?
(5S)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 423.51 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 7371616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).