1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C27H32N2O5 — CID 3146951

IUPAC1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)C2c2ccc(OC)cc2)cc1C
InChIInChI=1S/C27H32N2O5/c1-6-16-34-22-13-10-20(17-18(22)2)25(30)23-24(19-8-11-21(33-5)12-9-19)29(27(32)26(23)31)15-7-14-28(3)4/h6,8-13,17,24,30H,1,7,14-16H2,2-5H3
InChIKeyUTJIBTROPPLJAR-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.94
Rot. Bonds10

About 1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3146951) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID3146951
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)C2c2ccc(OC)cc2)cc1C
InChIInChI=1S/C27H32N2O5/c1-6-16-34-22-13-10-20(17-18(22)2)25(30)23-24(19-8-11-21(33-5)12-9-19)29(27(32)26(23)31)15-7-14-28(3)4/h6,8-13,17,24,30H,1,7,14-16H2,2-5H3
InChIKeyUTJIBTROPPLJAR-UHFFFAOYSA-N
XLogP3.94
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.94
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3844049
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 23794846
1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 4513332
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1167791
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40898596
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 4511647
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 126477508
(5S)-1-[3-(dimethylamino)propyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 28914533
(5R)-1-[3-(dimethylamino)propyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 28914537
1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2908879
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28762041
(5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 27349753

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 3146951) is 1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)C2c2ccc(OC)cc2)cc1C.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is UTJIBTROPPLJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-6-16-34-22-13-10-20(17-18(22)2)25(30)23-24(19-8-11-21(33-5)12-9-19)29(27(32)26(23)31)15-7-14-28(3)4/h6,8-13,17,24,30H,1,7,14-16H2,2-5H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 464.56 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3146951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).