(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione

C29H36N2O5 — CID 6220977

IUPAC(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCO3)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H36N2O5/c1-6-30(7-2)15-8-16-31-25(19-9-12-21(13-10-19)29(3,4)5)24(27(33)28(31)34)26(32)20-11-14-22-23(17-20)36-18-35-22/h9-14,17,25,32H,6-8,15-16,18H2,1-5H3/b26-24+
InChIKeyDBRSASXQEDUZHO-SHHOIMCASA-N
MW492.62 g/mol
LogP4.87
Rot. Bonds8

About (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione (PubChem CID 6220977) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione
PubChem CID6220977
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCO3)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H36N2O5/c1-6-30(7-2)15-8-16-31-25(19-9-12-21(13-10-19)29(3,4)5)24(27(33)28(31)34)26(32)20-11-14-22-23(17-20)36-18-35-22/h9-14,17,25,32H,6-8,15-16,18H2,1-5H3/b26-24+
InChIKeyDBRSASXQEDUZHO-SHHOIMCASA-N
XLogP4.87
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.87
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-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108585675
(5R)-5-(4-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 28821675
(5S)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 94484343
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzodioxol-5-ylmethyl)-5-(4-tert-butylphenyl)pyrrolidine-2,3-dione
CID 108719693
(4E)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6157256
(4Z)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6238983
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4864129
5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3989469
methyl 4-[(2R)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1287535
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione
CID 108641502
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(diethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 42952172
(4E,5S)-5-(3,4-dichlorophenyl)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 98380446

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione (CID 6220977) is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCO3)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione?
The InChIKey is DBRSASXQEDUZHO-SHHOIMCASA-N. The full InChI is InChI=1S/C29H36N2O5/c1-6-30(7-2)15-8-16-31-25(19-9-12-21(13-10-19)29(3,4)5)24(27(33)28(31)34)26(32)20-11-14-22-23(17-20)36-18-35-22/h9-14,17,25,32H,6-8,15-16,18H2,1-5H3/b26-24+.
What are the key properties of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione?
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione has a molecular weight of 492.62 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6220977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).