4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione

C27H33ClN2O4 — CID 5157238

IUPAC4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)C2c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H33ClN2O4/c1-4-7-17-34-22-10-8-9-20(18-22)25(31)23-24(19-11-13-21(28)14-12-19)30(27(33)26(23)32)16-15-29(5-2)6-3/h8-14,18,24,31H,4-7,15-17H2,1-3H3
InChIKeyBBMYVAQUSPRRDL-UHFFFAOYSA-N
MW485.02 g/mol
LogP5.28
Rot. Bonds11

About 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione

4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione (PubChem CID 5157238) has the molecular formula C27H33ClN2O4 and a molecular weight of 485.02 g/mol. Its IUPAC name is 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
PubChem CID5157238
Molecular FormulaC27H33ClN2O4
Molecular Weight485.02 g/mol
Exact Mass484.21
IUPAC Name4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)C2c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H33ClN2O4/c1-4-7-17-34-22-10-8-9-20(18-22)25(31)23-24(19-11-13-21(28)14-12-19)30(27(33)26(23)32)16-15-29(5-2)6-3/h8-14,18,24,31H,4-7,15-17H2,1-3H3
InChIKeyBBMYVAQUSPRRDL-UHFFFAOYSA-N
XLogP5.28
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.02
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6122481
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5163710
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6287531
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28766152
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 4711030
(4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 18812013
5-(4-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione
CID 5117833
5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
CID 5157241
(4Z)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600602
(4Z)-1-butyl-5-(4-chlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108641459
(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-propoxyphenyl)pyrrolidine-2,3-dione
CID 6117576

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione (CID 5157238) is 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione is CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)C2c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione?
The InChIKey is BBMYVAQUSPRRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O4/c1-4-7-17-34-22-10-8-9-20(18-22)25(31)23-24(19-11-13-21(28)14-12-19)30(27(33)26(23)32)16-15-29(5-2)6-3/h8-14,18,24,31H,4-7,15-17H2,1-3H3.
What are the key properties of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione?
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione has a molecular weight of 485.02 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 5157238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).