(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione

C29H29NO6 — CID 108674906

IUPAC(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(/O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2ccc(OCC)cc2)cc1
InChIInChI=1S/C29H29NO6/c1-5-35-22-12-7-19(8-13-22)26-25(27(31)20-9-16-24(34-4)18(3)17-20)28(32)29(33)30(26)21-10-14-23(15-11-21)36-6-2/h7-17,26,31H,5-6H2,1-4H3/b27-25-
InChIKeyMZSKTYRPXDHKMM-RFBIWTDZSA-N
MW487.55 g/mol
LogP5.43
Rot. Bonds8

About (4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108674906) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is (4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108674906
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Name(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(/O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2ccc(OCC)cc2)cc1
InChIInChI=1S/C29H29NO6/c1-5-35-22-12-7-19(8-13-22)26-25(27(31)20-9-16-24(34-4)18(3)17-20)28(32)29(33)30(26)21-10-14-23(15-11-21)36-6-2/h7-17,26,31H,5-6H2,1-4H3/b27-25-
InChIKeyMZSKTYRPXDHKMM-RFBIWTDZSA-N
XLogP5.43
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 55.43
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)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582263
ethyl 4-[(3Z)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108697579
(4Z)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591559
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108576212
(4Z)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674559
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674851
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(4-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108671948
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674848
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575522
(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108697236
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108701181
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108716094

Frequently Asked Questions

What is the IUPAC name of (4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108674906) is (4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(/O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2ccc(OCC)cc2)cc1.
What is the InChIKey of (4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is MZSKTYRPXDHKMM-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H29NO6/c1-5-35-22-12-7-19(8-13-22)26-25(27(31)20-9-16-24(34-4)18(3)17-20)28(32)29(33)30(26)21-10-14-23(15-11-21)36-6-2/h7-17,26,31H,5-6H2,1-4H3/b27-25-.
What are the key properties of (4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 487.55 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108674906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).