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

C29H36N2O5 — CID 40879609

IUPAC(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc([C@@H]2C(=C(O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1
InChIInChI=1S/C29H36N2O5/c1-5-19-35-23-13-9-21(10-14-23)26-25(27(32)22-11-15-24(16-12-22)36-20-6-2)28(33)29(34)31(26)18-17-30(7-3)8-4/h5,9-16,26,32H,1,6-8,17-20H2,2-4H3/t26-/m1/s1
InChIKeySFZRVAAZLROVRU-AREMUKBSSA-N
MW492.62 g/mol
LogP4.80
Rot. Bonds13

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

(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 40879609) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is (5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
PubChem CID40879609
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc([C@@H]2C(=C(O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1
InChIInChI=1S/C29H36N2O5/c1-5-19-35-23-13-9-21(10-14-23)26-25(27(32)22-11-15-24(16-12-22)36-20-6-2)28(33)29(34)31(26)18-17-30(7-3)8-4/h5,9-16,26,32H,1,6-8,17-20H2,2-4H3/t26-/m1/s1
InChIKeySFZRVAAZLROVRU-AREMUKBSSA-N
XLogP4.80
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.80
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-(4-prop-2-enoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 27302783
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6117576
(5S)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28718020
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6254511
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6295459
(4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 18812013
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6287531
1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 5106289
(4E)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6275286
(4E,5S)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98190193
4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3262224
(5R)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 27301306

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 40879609) is (5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc([C@@H]2C(=C(O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1.
What is the InChIKey of (5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is SFZRVAAZLROVRU-AREMUKBSSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-5-19-35-23-13-9-21(10-14-23)26-25(27(32)22-11-15-24(16-12-22)36-20-6-2)28(33)29(34)31(26)18-17-30(7-3)8-4/h5,9-16,26,32H,1,6-8,17-20H2,2-4H3/t26-/m1/s1.
What are the key properties of (5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 492.62 g/mol, XLogP of 4.80, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40879609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).