(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

C29H38N2O5 — CID 108694183

IUPAC(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)C1c1cccc(OCC(C)C)c1
InChIInChI=1S/C29H38N2O5/c1-18(2)17-36-22-11-8-10-21(16-22)25-24(27(33)29(34)31(25)13-9-12-30(5)6)26(32)23-15-19(3)14-20(4)28(23)35-7/h8,10-11,14-16,18,25,32H,9,12-13,17H2,1-7H3/b26-24+
InChIKeyBVLTUPQMFAWZLF-SHHOIMCASA-N
MW494.63 g/mol
LogP4.72
Rot. Bonds10

About (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108694183) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID108694183
Molecular FormulaC29H38N2O5
Molecular Weight494.63 g/mol
Exact Mass494.28
IUPAC Name(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)C1c1cccc(OCC(C)C)c1
InChIInChI=1S/C29H38N2O5/c1-18(2)17-36-22-11-8-10-21(16-22)25-24(27(33)29(34)31(25)13-9-12-30(5)6)26(32)23-15-19(3)14-20(4)28(23)35-7/h8,10-11,14-16,18,25,32H,9,12-13,17H2,1-7H3/b26-24+
InChIKeyBVLTUPQMFAWZLF-SHHOIMCASA-N
XLogP4.72
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108694170
(4E,5R)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98534666
(4Z)-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108596622
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108694201
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108693922
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108694226
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613689
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
CID 108714524
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 98286971
1-[3-(dimethylamino)propyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3718111
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108694199
(4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108694166

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (CID 108694183) is (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)C1c1cccc(OCC(C)C)c1.
What is the InChIKey of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is BVLTUPQMFAWZLF-SHHOIMCASA-N. The full InChI is InChI=1S/C29H38N2O5/c1-18(2)17-36-22-11-8-10-21(16-22)25-24(27(33)29(34)31(25)13-9-12-30(5)6)26(32)23-15-19(3)14-20(4)28(23)35-7/h8,10-11,14-16,18,25,32H,9,12-13,17H2,1-7H3/b26-24+.
What are the key properties of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 494.63 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108694183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).