(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C27H34N2O5 — CID 23851256

IUPAC(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2ccc(OC)cc2)c(C)c1
InChIInChI=1S/C27H34N2O5/c1-6-16-34-21-12-13-22(18(2)17-21)25(30)23-24(19-8-10-20(33-5)11-9-19)29(27(32)26(23)31)15-7-14-28(3)4/h8-13,17,24,30H,6-7,14-16H2,1-5H3/b25-23-
InChIKeyFZIMZGORVCPSDI-BZZOAKBMSA-N
MW466.58 g/mol
LogP4.17
Rot. Bonds10

About (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 23851256) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID23851256
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2ccc(OC)cc2)c(C)c1
InChIInChI=1S/C27H34N2O5/c1-6-16-34-21-12-13-22(18(2)17-21)25(30)23-24(19-8-10-20(33-5)11-9-19)29(27(32)26(23)31)15-7-14-28(3)4/h8-13,17,24,30H,6-7,14-16H2,1-5H3/b25-23-
InChIKeyFZIMZGORVCPSDI-BZZOAKBMSA-N
XLogP4.17
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.17
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

(5S)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 31557812
(5S)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 27558996
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6135830
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1161341
(4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5447921
1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3146960
(4E)-5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6057090
(5R)-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1161360
1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3147662
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 40922382
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 3355125
(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 (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 23851256) is (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2ccc(OC)cc2)c(C)c1.
What is the InChIKey of (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is FZIMZGORVCPSDI-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-6-16-34-21-12-13-22(18(2)17-21)25(30)23-24(19-8-10-20(33-5)11-9-19)29(27(32)26(23)31)15-7-14-28(3)4/h8-13,17,24,30H,6-7,14-16H2,1-5H3/b25-23-.
What are the key properties of (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 466.58 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 23851256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).