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

C31H34N2O5 — CID 108668717

IUPAC(4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC(C)C)cc3)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C31H34N2O5/c1-6-37-25-17-13-24(14-18-25)33-28(21-7-11-23(12-8-21)32(4)5)27(30(35)31(33)36)29(34)22-9-15-26(16-10-22)38-19-20(2)3/h7-18,20,28,34H,6,19H2,1-5H3/b29-27-
InChIKeyUVBVUWBILZDNPP-OHYPFYFLSA-N
MW514.62 g/mol
LogP5.81
Rot. Bonds9

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

(4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 108668717) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is (4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
PubChem CID108668717
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Name(4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC(C)C)cc3)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C31H34N2O5/c1-6-37-25-17-13-24(14-18-25)33-28(21-7-11-23(12-8-21)32(4)5)27(30(35)31(33)36)29(34)22-9-15-26(16-10-22)38-19-20(2)3/h7-18,20,28,34H,6,19H2,1-5H3/b29-27-
InChIKeyUVBVUWBILZDNPP-OHYPFYFLSA-N
XLogP5.81
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.81
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

(4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108668715
(4E)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597852
(4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108674804
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108581171
(4Z)-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108675934
(4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108668681
(4Z)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674559
(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720203
(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720206
(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720641
(4Z)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721246
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108697878

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 108668717) is (4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is CCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC(C)C)cc3)C2c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The InChIKey is UVBVUWBILZDNPP-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-6-37-25-17-13-24(14-18-25)33-28(21-7-11-23(12-8-21)32(4)5)27(30(35)31(33)36)29(34)22-9-15-26(16-10-22)38-19-20(2)3/h7-18,20,28,34H,6,19H2,1-5H3/b29-27-.
What are the key properties of (4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
(4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 514.62 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108668717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).