(4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione

C33H46N2O5 — CID 6118785

IUPAC(4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2/C(=C(\O)c3ccc(OCCCC)c(C)c3)C(=O)C(=O)N2CCN(CC)CC)cc1
InChIInChI=1S/C33H46N2O5/c1-6-10-12-22-39-27-16-13-25(14-17-27)30-29(32(37)33(38)35(30)20-19-34(8-3)9-4)31(36)26-15-18-28(24(5)23-26)40-21-11-7-2/h13-18,23,30,36H,6-12,19-22H2,1-5H3/b31-29+
InChIKeyLGVCUOMYLAAXOZ-OWWNRXNESA-N
MW550.74 g/mol
LogP6.51
Rot. Bonds16

About (4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6118785) has the molecular formula C33H46N2O5 and a molecular weight of 550.74 g/mol. Its IUPAC name is (4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
PubChem CID6118785
Molecular FormulaC33H46N2O5
Molecular Weight550.74 g/mol
Exact Mass550.34
IUPAC Name(4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2/C(=C(\O)c3ccc(OCCCC)c(C)c3)C(=O)C(=O)N2CCN(CC)CC)cc1
InChIInChI=1S/C33H46N2O5/c1-6-10-12-22-39-27-16-13-25(14-17-27)30-29(32(37)33(38)35(30)20-19-34(8-3)9-4)31(36)26-15-18-28(24(5)23-26)40-21-11-7-2/h13-18,23,30,36H,6-12,19-22H2,1-5H3/b31-29+
InChIKeyLGVCUOMYLAAXOZ-OWWNRXNESA-N
XLogP6.51
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 56.51
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

4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3868513
(5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 40905087
(4E)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6117657
1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 3848192
1-[2-(diethylamino)ethyl]-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 3867466
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6117570
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6117576
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6118685
(4Z)-1-[2-(diethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601642
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6118484
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4689844
1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3765857

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 6118785) is (4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(\O)c3ccc(OCCCC)c(C)c3)C(=O)C(=O)N2CCN(CC)CC)cc1.
What is the InChIKey of (4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is LGVCUOMYLAAXOZ-OWWNRXNESA-N. The full InChI is InChI=1S/C33H46N2O5/c1-6-10-12-22-39-27-16-13-25(14-17-27)30-29(32(37)33(38)35(30)20-19-34(8-3)9-4)31(36)26-15-18-28(24(5)23-26)40-21-11-7-2/h13-18,23,30,36H,6-12,19-22H2,1-5H3/b31-29+.
What are the key properties of (4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 550.74 g/mol, XLogP of 6.51, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6118785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).