1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

C28H36N2O6 — CID 4512679

IUPAC1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2ccc(OCCC(C)C)c(OC)c2)cc1
InChIInChI=1S/C28H36N2O6/c1-18(2)13-16-36-22-12-9-20(17-23(22)35-6)25-24(26(31)19-7-10-21(34-5)11-8-19)27(32)28(33)30(25)15-14-29(3)4/h7-12,17-18,25,31H,13-16H2,1-6H3
InChIKeyFGKWBNPQFCOGLQ-UHFFFAOYSA-N
MW496.60 g/mol
LogP4.11
Rot. Bonds11

About 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 4512679) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID4512679
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2ccc(OCCC(C)C)c(OC)c2)cc1
InChIInChI=1S/C28H36N2O6/c1-18(2)13-16-36-22-12-9-20(17-23(22)35-6)25-24(26(31)19-7-10-21(34-5)11-8-19)27(32)28(33)30(25)15-14-29(3)4/h7-12,17-18,25,31H,13-16H2,1-6H3
InChIKeyFGKWBNPQFCOGLQ-UHFFFAOYSA-N
XLogP4.11
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.11
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

1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 4512549
(4E)-1-[2-(dimethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6119398
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108693451
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 4634764
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 4512690
(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 6135530
1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5199466
4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2926002
4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5195594
(4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6177203
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 6117853
(4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98348151

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 4512679) is 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2ccc(OCCC(C)C)c(OC)c2)cc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is FGKWBNPQFCOGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-18(2)13-16-36-22-12-9-20(17-23(22)35-6)25-24(26(31)19-7-10-21(34-5)11-8-19)27(32)28(33)30(25)15-14-29(3)4/h7-12,17-18,25,31H,13-16H2,1-6H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 496.60 g/mol, XLogP of 4.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 4512679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).