(5R)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C29H35FN2O5 — CID 40805859

IUPAC(5R)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C29H35FN2O5/c1-3-4-16-37-23-10-11-24(20(2)19-23)27(33)25-26(21-6-8-22(30)9-7-21)32(29(35)28(25)34)13-5-12-31-14-17-36-18-15-31/h6-11,19,26,33H,3-5,12-18H2,1-2H3/t26-/m1/s1
InChIKeyMSLDIYNHHICRLV-AREMUKBSSA-N
MW510.61 g/mol
LogP4.46
Rot. Bonds10

About (5R)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(5R)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 40805859) has the molecular formula C29H35FN2O5 and a molecular weight of 510.61 g/mol. Its IUPAC name is (5R)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID40805859
Molecular FormulaC29H35FN2O5
Molecular Weight510.61 g/mol
Exact Mass510.25
IUPAC Name(5R)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C29H35FN2O5/c1-3-4-16-37-23-10-11-24(20(2)19-23)27(33)25-26(21-6-8-22(30)9-7-21)32(29(35)28(25)34)13-5-12-31-14-17-36-18-15-31/h6-11,19,26,33H,3-5,12-18H2,1-2H3/t26-/m1/s1
InChIKeyMSLDIYNHHICRLV-AREMUKBSSA-N
XLogP4.46
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,5S)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98386811
(5R)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 31557961
4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 3259764
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 31557981
4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 5176841
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28799107
(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98375449
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1161740
(4E)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6290641
(4E)-5-(4-butoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6123172
(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98316433
5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5199334

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 40805859) is (5R)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)c1.
What is the InChIKey of (5R)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is MSLDIYNHHICRLV-AREMUKBSSA-N. The full InChI is InChI=1S/C29H35FN2O5/c1-3-4-16-37-23-10-11-24(20(2)19-23)27(33)25-26(21-6-8-22(30)9-7-21)32(29(35)28(25)34)13-5-12-31-14-17-36-18-15-31/h6-11,19,26,33H,3-5,12-18H2,1-2H3/t26-/m1/s1.
What are the key properties of (5R)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
(5R)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 510.61 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40805859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).