(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione

C32H36N2O5 — CID 108685996

IUPAC(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N4CCCCC4)cc3)C2c2ccc(C)o2)cc1
InChIInChI=1S/C32H36N2O5/c1-3-4-8-21-38-26-16-10-23(11-17-26)30(35)28-29(27-18-9-22(2)39-27)34(32(37)31(28)36)25-14-12-24(13-15-25)33-19-6-5-7-20-33/h9-18,29,35H,3-8,19-21H2,1-2H3/b30-28-
InChIKeyYXNBMJMOKDTUOH-HYOGKJQXSA-N
MW528.65 g/mol
LogP6.77
Rot. Bonds9

About (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108685996) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
PubChem CID108685996
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Name(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N4CCCCC4)cc3)C2c2ccc(C)o2)cc1
InChIInChI=1S/C32H36N2O5/c1-3-4-8-21-38-26-16-10-23(11-17-26)30(35)28-29(27-18-9-22(2)39-27)34(32(37)31(28)36)25-14-12-24(13-15-25)33-19-6-5-7-20-33/h9-18,29,35H,3-8,19-21H2,1-2H3/b30-28-
InChIKeyYXNBMJMOKDTUOH-HYOGKJQXSA-N
XLogP6.77
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108685958
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108685990
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658531
(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108685979
(4Z)-1-(3,5-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658173
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108685944
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658523
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108685472
(4Z)-1-[4-(dimethylamino)phenyl]-5-(furan-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108652820
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658966
(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98375374
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108685964

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione (CID 108685996) is (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N4CCCCC4)cc3)C2c2ccc(C)o2)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is YXNBMJMOKDTUOH-HYOGKJQXSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-3-4-8-21-38-26-16-10-23(11-17-26)30(35)28-29(27-18-9-22(2)39-27)34(32(37)31(28)36)25-14-12-24(13-15-25)33-19-6-5-7-20-33/h9-18,29,35H,3-8,19-21H2,1-2H3/b30-28-.
What are the key properties of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 528.65 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108685996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).