(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione

C27H33NO4 — CID 108649979

IUPAC(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)c(OC)cc2C)C1c1ccc(CC)cc1
InChIInChI=1S/C27H33NO4/c1-6-8-9-14-28-24(20-12-10-19(7-2)11-13-20)23(26(30)27(28)31)25(29)21-15-18(4)22(32-5)16-17(21)3/h10-13,15-16,24,29H,6-9,14H2,1-5H3/b25-23+
InChIKeyWLKMQEXIRQHGMB-WJTDDFOZSA-N
MW435.56 g/mol
LogP5.49
Rot. Bonds8

About (4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione

(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione (PubChem CID 108649979) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is (4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
PubChem CID108649979
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)c(OC)cc2C)C1c1ccc(CC)cc1
InChIInChI=1S/C27H33NO4/c1-6-8-9-14-28-24(20-12-10-19(7-2)11-13-20)23(26(30)27(28)31)25(29)21-15-18(4)22(32-5)16-17(21)3/h10-13,15-16,24,29H,6-9,14H2,1-5H3/b25-23+
InChIKeyWLKMQEXIRQHGMB-WJTDDFOZSA-N
XLogP5.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649806
(4E)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649646
[4-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663584
(4E)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649780
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108641607
(4E)-1-(4-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108683336
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612591
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108649965
(4E)-5-[4-(diethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108691192
4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
CID 108598581
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108576872
(4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5447921

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione (CID 108649979) is (4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)c(OC)cc2C)C1c1ccc(CC)cc1.
What is the InChIKey of (4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione?
The InChIKey is WLKMQEXIRQHGMB-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H33NO4/c1-6-8-9-14-28-24(20-12-10-19(7-2)11-13-20)23(26(30)27(28)31)25(29)21-15-18(4)22(32-5)16-17(21)3/h10-13,15-16,24,29H,6-9,14H2,1-5H3/b25-23+.
What are the key properties of (4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione?
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione has a molecular weight of 435.56 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108649979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).