(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C29H34N2O5 — CID 6133709

IUPAC(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN(CC)CC)cc1
InChIInChI=1S/C29H34N2O5/c1-5-16-35-23-11-8-20(9-12-23)26-25(28(33)29(34)31(26)15-14-30(6-2)7-3)27(32)21-10-13-24-22(18-21)17-19(4)36-24/h5,8-13,18-19,26,32H,1,6-7,14-17H2,2-4H3/b27-25+
InChIKeyGACFBELQKVYMLH-IMVLJIQESA-N
MW490.60 g/mol
LogP4.34
Rot. Bonds10

About (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6133709) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
PubChem CID6133709
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN(CC)CC)cc1
InChIInChI=1S/C29H34N2O5/c1-5-16-35-23-11-8-20(9-12-23)26-25(28(33)29(34)31(26)15-14-30(6-2)7-3)27(32)21-10-13-24-22(18-21)17-19(4)36-24/h5,8-13,18-19,26,32H,1,6-7,14-17H2,2-4H3/b27-25+
InChIKeyGACFBELQKVYMLH-IMVLJIQESA-N
XLogP4.34
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.34
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

(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 27303791
(4E,5R)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 41011859
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6133818
(4E,5R)-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 98386973
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28855279
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28855291
(5S)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 28948043
(4E,5S)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 41031314
(4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 41039948
1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 3646480
methyl 4-[(2R,3E)-1-[2-(diethylamino)ethyl]-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98375747
(4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98190266

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 6133709) is (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN(CC)CC)cc1.
What is the InChIKey of (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is GACFBELQKVYMLH-IMVLJIQESA-N. The full InChI is InChI=1S/C29H34N2O5/c1-5-16-35-23-11-8-20(9-12-23)26-25(28(33)29(34)31(26)15-14-30(6-2)7-3)27(32)21-10-13-24-22(18-21)17-19(4)36-24/h5,8-13,18-19,26,32H,1,6-7,14-17H2,2-4H3/b27-25+.
What are the key properties of (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 490.60 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6133709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).