(5R)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C31H42N2O5 — CID 27301306

IUPAC(5R)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCOc1ccc([C@@H]2C(=C(O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1
InChIInChI=1S/C31H42N2O5/c1-5-9-22-38-26-15-11-23(12-16-26)28-27(29(34)24-13-17-25(18-14-24)37-21-6-2)30(35)31(36)33(28)20-10-19-32(7-3)8-4/h11-18,28,34H,5-10,19-22H2,1-4H3/t28-/m1/s1
InChIKeyYOQYEAXTBPYUOZ-MUUNZHRXSA-N
MW522.69 g/mol
LogP5.81
Rot. Bonds15

About (5R)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

(5R)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 27301306) has the molecular formula C31H42N2O5 and a molecular weight of 522.69 g/mol. Its IUPAC name is (5R)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID27301306
Molecular FormulaC31H42N2O5
Molecular Weight522.69 g/mol
Exact Mass522.31
IUPAC Name(5R)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCOc1ccc([C@@H]2C(=C(O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1
InChIInChI=1S/C31H42N2O5/c1-5-9-22-38-26-15-11-23(12-16-26)28-27(29(34)24-13-17-25(18-14-24)37-21-6-2)30(35)31(36)33(28)20-10-19-32(7-3)8-4/h11-18,28,34H,5-10,19-22H2,1-4H3/t28-/m1/s1
InChIKeyYOQYEAXTBPYUOZ-MUUNZHRXSA-N
XLogP5.81
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 5106289
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4689844
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6117576
(4E,5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 40916940
(4E)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6294872
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6254511
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 18812036
(4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 18812013
1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4149451
(4Z)-1-butyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612765
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40879609
(4Z)-1-[2-(diethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601642

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 27301306) is (5R)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCCOc1ccc([C@@H]2C(=C(O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1.
What is the InChIKey of (5R)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is YOQYEAXTBPYUOZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H42N2O5/c1-5-9-22-38-26-15-11-23(12-16-26)28-27(29(34)24-13-17-25(18-14-24)37-21-6-2)30(35)31(36)33(28)20-10-19-32(7-3)8-4/h11-18,28,34H,5-10,19-22H2,1-4H3/t28-/m1/s1.
What are the key properties of (5R)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(5R)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 522.69 g/mol, XLogP of 5.81, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 27301306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).