(4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione

C27H34N2O5 — CID 6267458

IUPAC(4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1ccc(O)c(OC)c1
InChIInChI=1S/C27H34N2O5/c1-6-28(7-2)13-8-14-29-24(19-11-12-21(30)22(16-19)34-5)23(26(32)27(29)33)25(31)20-15-17(3)9-10-18(20)4/h9-12,15-16,24,30-31H,6-8,13-14H2,1-5H3/b25-23+
InChIKeyCVKZHQWTMXBDJE-WJTDDFOZSA-N
MW466.58 g/mol
LogP4.17
Rot. Bonds9

About (4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6267458) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is (4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID6267458
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name(4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1ccc(O)c(OC)c1
InChIInChI=1S/C27H34N2O5/c1-6-28(7-2)13-8-14-29-24(19-11-12-21(30)22(16-19)34-5)23(26(32)27(29)33)25(31)20-15-17(3)9-10-18(20)4/h9-12,15-16,24,30-31H,6-8,13-14H2,1-5H3/b25-23+
InChIKeyCVKZHQWTMXBDJE-WJTDDFOZSA-N
XLogP4.17
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.17
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

(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6267471
(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6123343
(5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28838552
(5R)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 28838388
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6266949
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3551973
(4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione
CID 6267545
(4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6267397
(5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 28838064
(5R)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 28821865
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 1167887
(5R)-1-[3-(diethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 28838610

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione (CID 6267458) is (4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1ccc(O)c(OC)c1.
What is the InChIKey of (4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is CVKZHQWTMXBDJE-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-6-28(7-2)13-8-14-29-24(19-11-12-21(30)22(16-19)34-5)23(26(32)27(29)33)25(31)20-15-17(3)9-10-18(20)4/h9-12,15-16,24,30-31H,6-8,13-14H2,1-5H3/b25-23+.
What are the key properties of (4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 466.58 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6267458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).