(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

C27H34N2O5 — CID 108648302

IUPAC(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2cccc(O)c2)ccc1OCC(C)C
InChIInChI=1S/C27H34N2O5/c1-17(2)16-34-22-11-10-20(14-18(22)3)25(31)23-24(19-8-6-9-21(30)15-19)29(27(33)26(23)32)13-7-12-28(4)5/h6,8-11,14-15,17,24,30-31H,7,12-13,16H2,1-5H3/b25-23-
InChIKeyRJCLKSWRXMEXQT-BZZOAKBMSA-N
MW466.58 g/mol
LogP4.11
Rot. Bonds9

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

(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108648302) 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-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108648302
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2cccc(O)c2)ccc1OCC(C)C
InChIInChI=1S/C27H34N2O5/c1-17(2)16-34-22-11-10-20(14-18(22)3)25(31)23-24(19-8-6-9-21(30)15-19)29(27(33)26(23)32)13-7-12-28(4)5/h6,8-11,14-15,17,24,30-31H,7,12-13,16H2,1-5H3/b25-23-
InChIKeyRJCLKSWRXMEXQT-BZZOAKBMSA-N
XLogP4.11
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 ≤ 54.11
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

1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 3148736
(4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98287498
(4E,5R)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98287501
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 6203171
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6172991
(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108647046
(4E,5R)-1-[3-(dimethylamino)propyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 5448891
(5S)-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 28593558
1-[2-(dimethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 3619622
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5448887
(5R)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 40994555
(4Z)-5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 6176617

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108648302) is (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2cccc(O)c2)ccc1OCC(C)C.
What is the InChIKey of (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is RJCLKSWRXMEXQT-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-17(2)16-34-22-11-10-20(14-18(22)3)25(31)23-24(19-8-6-9-21(30)15-19)29(27(33)26(23)32)13-7-12-28(4)5/h6,8-11,14-15,17,24,30-31H,7,12-13,16H2,1-5H3/b25-23-.
What are the key properties of (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 466.58 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108648302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).