(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

C25H29NO5 — CID 108640795

IUPAC(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(CCCOC(C)C)C1c1ccccc1
InChIInChI=1S/C25H29NO5/c1-16(2)31-14-8-13-26-22(18-9-6-5-7-10-18)21(24(28)25(26)29)23(27)19-15-17(3)11-12-20(19)30-4/h5-7,9-12,15-16,22,27H,8,13-14H2,1-4H3/b23-21+
InChIKeyVPLDCZGCARJRRU-XTQSDGFTSA-N
MW423.51 g/mol
LogP4.24
Rot. Bonds8

About (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (PubChem CID 108640795) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
PubChem CID108640795
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(CCCOC(C)C)C1c1ccccc1
InChIInChI=1S/C25H29NO5/c1-16(2)31-14-8-13-26-22(18-9-6-5-7-10-18)21(24(28)25(26)29)23(27)19-15-17(3)11-12-20(19)30-4/h5-7,9-12,15-16,22,27H,8,13-14H2,1-4H3/b23-21+
InChIKeyVPLDCZGCARJRRU-XTQSDGFTSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108640748
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108640825
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108640769
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108640765
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701837
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640648
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108691514
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108601665
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108691507
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108637828
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108576872
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108649544

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (CID 108640795) is (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(CCCOC(C)C)C1c1ccccc1.
What is the InChIKey of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The InChIKey is VPLDCZGCARJRRU-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H29NO5/c1-16(2)31-14-8-13-26-22(18-9-6-5-7-10-18)21(24(28)25(26)29)23(27)19-15-17(3)11-12-20(19)30-4/h5-7,9-12,15-16,22,27H,8,13-14H2,1-4H3/b23-21+.
What are the key properties of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione has a molecular weight of 423.51 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108640795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).