(4E)-1-[3-(dibutylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

C31H42N2O5 — CID 6265552

IUPAC(4E)-1-[3-(dibutylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCN(CCCC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)C1c1ccc(O)c(OCC)c1
InChIInChI=1S/C31H42N2O5/c1-5-8-17-32(18-9-6-2)19-10-20-33-28(24-15-16-25(34)26(21-24)38-7-3)27(30(36)31(33)37)29(35)23-13-11-22(4)12-14-23/h11-16,21,28,34-35H,5-10,17-20H2,1-4H3/b29-27+
InChIKeyINJSMKCNQSENSI-ORIPQNMZSA-N
MW522.69 g/mol
LogP5.81
Rot. Bonds14

About (4E)-1-[3-(dibutylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-[3-(dibutylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6265552) has the molecular formula C31H42N2O5 and a molecular weight of 522.69 g/mol. Its IUPAC name is (4E)-1-[3-(dibutylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[3-(dibutylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID6265552
Molecular FormulaC31H42N2O5
Molecular Weight522.69 g/mol
Exact Mass522.31
IUPAC Name(4E)-1-[3-(dibutylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCN(CCCC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)C1c1ccc(O)c(OCC)c1
InChIInChI=1S/C31H42N2O5/c1-5-8-17-32(18-9-6-2)19-10-20-33-28(24-15-16-25(34)26(21-24)38-7-3)27(30(36)31(33)37)29(35)23-13-11-22(4)12-14-23/h11-16,21,28,34-35H,5-10,17-20H2,1-4H3/b29-27+
InChIKeyINJSMKCNQSENSI-ORIPQNMZSA-N
XLogP5.81
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.81
H-Bond Donors ≤ 52
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

(4Z)-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 17038323
(5S)-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1080362
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6291734
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 41031189
(4E)-1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6238592
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6164552
1-[3-(diethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4319328
(5R)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 27304879
(4Z)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6238437
(5R)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1167895
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione
CID 108585496
(4Z)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 45126816

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[3-(dibutylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[3-(dibutylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 6265552) is (4E)-1-[3-(dibutylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[3-(dibutylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[3-(dibutylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCCCN(CCCC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)C1c1ccc(O)c(OCC)c1.
What is the InChIKey of (4E)-1-[3-(dibutylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is INJSMKCNQSENSI-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H42N2O5/c1-5-8-17-32(18-9-6-2)19-10-20-33-28(24-15-16-25(34)26(21-24)38-7-3)27(30(36)31(33)37)29(35)23-13-11-22(4)12-14-23/h11-16,21,28,34-35H,5-10,17-20H2,1-4H3/b29-27+.
What are the key properties of (4E)-1-[3-(dibutylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-[3-(dibutylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 522.69 g/mol, XLogP of 5.81, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[3-(dibutylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6265552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).