1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione

C28H34N2O6 — CID 3411892

IUPAC1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)C2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H34N2O6/c1-6-17-36-21-12-9-19(10-13-21)26(31)24-25(20-11-14-22(34-4)23(18-20)35-5)30(28(33)27(24)32)16-15-29(7-2)8-3/h6,9-14,18,25,31H,1,7-8,15-17H2,2-5H3
InChIKeySEOKYKINXWHSQU-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.03
Rot. Bonds12

About 1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione

1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3411892) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID3411892
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)C2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H34N2O6/c1-6-17-36-21-12-9-19(10-13-21)26(31)24-25(20-11-14-22(34-4)23(18-20)35-5)30(28(33)27(24)32)16-15-29(7-2)8-3/h6,9-14,18,25,31H,1,7-8,15-17H2,2-5H3
InChIKeySEOKYKINXWHSQU-UHFFFAOYSA-N
XLogP4.03
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.03
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 28950875
(5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 31593060
(4E,5R)-1-[2-(diethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98377911
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 27302783
(4Z)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6237949
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40879609
(5S)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28718020
(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 18828184
(4E)-5-(4-butoxy-3-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6118045
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28762041
1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3792826
1-[2-(diethylamino)ethyl]-5-(3-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4090660

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 3411892) is 1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)C2c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is SEOKYKINXWHSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-6-17-36-21-12-9-19(10-13-21)26(31)24-25(20-11-14-22(34-4)23(18-20)35-5)30(28(33)27(24)32)16-15-29(7-2)8-3/h6,9-14,18,25,31H,1,7-8,15-17H2,2-5H3.
What are the key properties of 1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 494.59 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3411892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).