(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione

C31H31NO7 — CID 108674677

IUPAC(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3ccc(OC)c(C(C)(C)C)c3)C(=O)C(=O)N2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C31H31NO7/c1-6-37-21-11-7-18(8-12-21)27-26(28(33)19-9-13-23(36-5)22(15-19)31(2,3)4)29(34)30(35)32(27)20-10-14-24-25(16-20)39-17-38-24/h7-16,27,33H,6,17H2,1-5H3/b28-26+
InChIKeyKMLOSJJOHRRYKN-BYCLXTJYSA-N
MW529.59 g/mol
LogP5.75
Rot. Bonds6

About (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108674677) has the molecular formula C31H31NO7 and a molecular weight of 529.59 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108674677
Molecular FormulaC31H31NO7
Molecular Weight529.59 g/mol
Exact Mass529.21
IUPAC Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3ccc(OC)c(C(C)(C)C)c3)C(=O)C(=O)N2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C31H31NO7/c1-6-37-21-11-7-18(8-12-21)27-26(28(33)19-9-13-23(36-5)22(15-19)31(2,3)4)29(34)30(35)32(27)20-10-14-24-25(16-20)39-17-38-24/h7-16,27,33H,6,17H2,1-5H3/b28-26+
InChIKeyKMLOSJJOHRRYKN-BYCLXTJYSA-N
XLogP5.75
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)pyrrolidine-2,3-dione
CID 108717645
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674851
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108668503
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593156
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108668494
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674709
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108674751
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674734
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703843
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 108674740
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108674704
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674494

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (CID 108674677) is (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3ccc(OC)c(C(C)(C)C)c3)C(=O)C(=O)N2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is KMLOSJJOHRRYKN-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H31NO7/c1-6-37-21-11-7-18(8-12-21)27-26(28(33)19-9-13-23(36-5)22(15-19)31(2,3)4)29(34)30(35)32(27)20-10-14-24-25(16-20)39-17-38-24/h7-16,27,33H,6,17H2,1-5H3/b28-26+.
What are the key properties of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 529.59 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108674677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).