(4Z)-1-butyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione

C26H29NO6 — CID 108664376

IUPAC(4Z)-1-butyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCCO3)C1c1cccc(OCCC)c1
InChIInChI=1S/C26H29NO6/c1-3-5-11-27-23(17-7-6-8-19(15-17)31-12-4-2)22(25(29)26(27)30)24(28)18-9-10-20-21(16-18)33-14-13-32-20/h6-10,15-16,23,28H,3-5,11-14H2,1-2H3/b24-22-
InChIKeyCJDLBAFIUJNXIU-GYHWCHFESA-N
MW451.52 g/mol
LogP4.47
Rot. Bonds8

About (4Z)-1-butyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-butyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108664376) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is (4Z)-1-butyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108664376
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name(4Z)-1-butyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCCO3)C1c1cccc(OCCC)c1
InChIInChI=1S/C26H29NO6/c1-3-5-11-27-23(17-7-6-8-19(15-17)31-12-4-2)22(25(29)26(27)30)24(28)18-9-10-20-21(16-18)33-14-13-32-20/h6-10,15-16,23,28H,3-5,11-14H2,1-2H3/b24-22-
InChIKeyCJDLBAFIUJNXIU-GYHWCHFESA-N
XLogP4.47
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.47
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

(5R)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28821214
(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 98382733
(4E,5S)-5-(3-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 98382666
(4Z)-5-(3-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 6238747
(5R)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41084635
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 3742540
5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3848484
(4Z)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6238682
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 28852535
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 41084578
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 3375496
(4Z)-1-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108665170

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 108664376) is (4Z)-1-butyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCCO3)C1c1cccc(OCCC)c1.
What is the InChIKey of (4Z)-1-butyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is CJDLBAFIUJNXIU-GYHWCHFESA-N. The full InChI is InChI=1S/C26H29NO6/c1-3-5-11-27-23(17-7-6-8-19(15-17)31-12-4-2)22(25(29)26(27)30)24(28)18-9-10-20-21(16-18)33-14-13-32-20/h6-10,15-16,23,28H,3-5,11-14H2,1-2H3/b24-22-.
What are the key properties of (4Z)-1-butyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-butyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 451.52 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108664376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).