(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C29H36N2O6 — CID 6077508

IUPAC(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C29H36N2O6/c1-4-17-36-23-9-7-22(8-10-23)27(32)25-26(21-5-11-24(12-6-21)37-20(2)3)31(29(34)28(25)33)14-13-30-15-18-35-19-16-30/h5-12,20,26,32H,4,13-19H2,1-3H3/b27-25+
InChIKeyHNHMHQKABPNGGD-IMVLJIQESA-N
MW508.62 g/mol
LogP4.02
Rot. Bonds10

About (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6077508) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID6077508
Molecular FormulaC29H36N2O6
Molecular Weight508.62 g/mol
Exact Mass508.26
IUPAC Name(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C29H36N2O6/c1-4-17-36-23-9-7-22(8-10-23)27(32)25-26(21-5-11-24(12-6-21)37-20(2)3)31(29(34)28(25)33)14-13-30-15-18-35-19-16-30/h5-12,20,26,32H,4,13-19H2,1-3H3/b27-25+
InChIKeyHNHMHQKABPNGGD-IMVLJIQESA-N
XLogP4.02
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 40977379
(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28747956
(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28799476
5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5191777
(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28803783
4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 3784711
(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 40838848
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 3813780
4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 5189729
(4Z,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6989139
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 5389239
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6230001

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 6077508) is (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is HNHMHQKABPNGGD-IMVLJIQESA-N. The full InChI is InChI=1S/C29H36N2O6/c1-4-17-36-23-9-7-22(8-10-23)27(32)25-26(21-5-11-24(12-6-21)37-20(2)3)31(29(34)28(25)33)14-13-30-15-18-35-19-16-30/h5-12,20,26,32H,4,13-19H2,1-3H3/b27-25+.
What are the key properties of (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 508.62 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6077508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).