(4E)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C35H48N2O7 — CID 6290641

IUPAC(4E)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2/C(=C(\O)c3ccc(OCCCC)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC
InChIInChI=1S/C35H48N2O7/c1-5-7-9-20-44-29-14-11-26(24-30(29)41-4)32-31(33(38)28-13-12-27(23-25(28)3)43-19-8-6-2)34(39)35(40)37(32)16-10-15-36-17-21-42-22-18-36/h11-14,23-24,32,38H,5-10,15-22H2,1-4H3/b33-31+
InChIKeyOXZYIHYYALYLAX-QOSDPKFLSA-N
MW608.78 g/mol
LogP5.90
Rot. Bonds16

About (4E)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(4E)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 6290641) has the molecular formula C35H48N2O7 and a molecular weight of 608.78 g/mol. Its IUPAC name is (4E)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID6290641
Molecular FormulaC35H48N2O7
Molecular Weight608.78 g/mol
Exact Mass608.35
IUPAC Name(4E)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2/C(=C(\O)c3ccc(OCCCC)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC
InChIInChI=1S/C35H48N2O7/c1-5-7-9-20-44-29-14-11-26(24-30(29)41-4)32-31(33(38)28-13-12-27(23-25(28)3)43-19-8-6-2)34(39)35(40)37(32)16-10-15-36-17-21-42-22-18-36/h11-14,23-24,32,38H,5-10,15-22H2,1-4H3/b33-31+
InChIKeyOXZYIHYYALYLAX-QOSDPKFLSA-N
XLogP5.90
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.78
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5199334
(5S)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 31557506
(5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28661510
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6289821
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 31558312
4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3253818
5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5157559
(4E,5S)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98386811
4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 3259764
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 18811865
(4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 23766356
(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1032952

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 6290641) is (4E)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(\O)c3ccc(OCCCC)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC.
What is the InChIKey of (4E)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is OXZYIHYYALYLAX-QOSDPKFLSA-N. The full InChI is InChI=1S/C35H48N2O7/c1-5-7-9-20-44-29-14-11-26(24-30(29)41-4)32-31(33(38)28-13-12-27(23-25(28)3)43-19-8-6-2)34(39)35(40)37(32)16-10-15-36-17-21-42-22-18-36/h11-14,23-24,32,38H,5-10,15-22H2,1-4H3/b33-31+.
What are the key properties of (4E)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 608.78 g/mol, XLogP of 5.90, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6290641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).