(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

C23H23NO6 — CID 108637866

IUPAC(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCC(C)OCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1ccccc1
InChIInChI=1S/C23H23NO6/c1-14(2)28-11-10-24-20(15-6-4-3-5-7-15)19(22(26)23(24)27)21(25)16-8-9-17-18(12-16)30-13-29-17/h3-9,12,14,20,25H,10-11,13H2,1-2H3/b21-19-
InChIKeySAQDEOWSTJEKIU-VZCXRCSSSA-N
MW409.44 g/mol
LogP3.26
Rot. Bonds6

About (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (PubChem CID 108637866) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
PubChem CID108637866
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCC(C)OCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1ccccc1
InChIInChI=1S/C23H23NO6/c1-14(2)28-11-10-24-20(15-6-4-3-5-7-15)19(22(26)23(24)27)21(25)16-8-9-17-18(12-16)30-13-29-17/h3-9,12,14,20,25H,10-11,13H2,1-2H3/b21-19-
InChIKeySAQDEOWSTJEKIU-VZCXRCSSSA-N
XLogP3.26
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.26
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-hydroxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108616305
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108601982
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108649133
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108616257
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621482
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108648747
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621395
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108588772
(4Z)-5-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108642008
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108637839
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[(4-ethoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599589
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-hydroxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108647042

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (CID 108637866) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is CC(C)OCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1ccccc1.
What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The InChIKey is SAQDEOWSTJEKIU-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H23NO6/c1-14(2)28-11-10-24-20(15-6-4-3-5-7-15)19(22(26)23(24)27)21(25)16-8-9-17-18(12-16)30-13-29-17/h3-9,12,14,20,25H,10-11,13H2,1-2H3/b21-19-.
What are the key properties of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione has a molecular weight of 409.44 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108637866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).