(4E)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C29H38N2O5 — CID 108691491

IUPAC(4E)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(OC)cccc2OC)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H38N2O5/c1-8-30(9-2)17-18-31-25(19-13-15-20(16-14-19)29(3,4)5)24(27(33)28(31)34)26(32)23-21(35-6)11-10-12-22(23)36-7/h10-16,25,32H,8-9,17-18H2,1-7H3/b26-24+
InChIKeyROFWFXNGLJPASO-SHHOIMCASA-N
MW494.63 g/mol
LogP4.76
Rot. Bonds9

About (4E)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108691491) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID108691491
Molecular FormulaC29H38N2O5
Molecular Weight494.63 g/mol
Exact Mass494.28
IUPAC Name(4E)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(OC)cccc2OC)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H38N2O5/c1-8-30(9-2)17-18-31-25(19-13-15-20(16-14-19)29(3,4)5)24(27(33)28(31)34)26(32)23-21(35-6)11-10-12-22(23)36-7/h10-16,25,32H,8-9,17-18H2,1-7H3/b26-24+
InChIKeyROFWFXNGLJPASO-SHHOIMCASA-N
XLogP4.76
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.76
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108600636
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
CID 108691503
(4Z)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108691454
5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3989469
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108620813
(4E)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6164278
(5R)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 39853052
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 981447
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595658
(4Z)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108691482
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 108640686
5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4241055

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108691491) is (4E)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(OC)cccc2OC)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is ROFWFXNGLJPASO-SHHOIMCASA-N. The full InChI is InChI=1S/C29H38N2O5/c1-8-30(9-2)17-18-31-25(19-13-15-20(16-14-19)29(3,4)5)24(27(33)28(31)34)26(32)23-21(35-6)11-10-12-22(23)36-7/h10-16,25,32H,8-9,17-18H2,1-7H3/b26-24+.
What are the key properties of (4E)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4E)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 494.63 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108691491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).