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

C26H29NO6 — CID 108601982

IUPAC(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCC(C)OCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C26H29NO6/c1-15(2)17-5-7-18(8-6-17)23-22(25(29)26(30)27(23)11-12-31-16(3)4)24(28)19-9-10-20-21(13-19)33-14-32-20/h5-10,13,15-16,23,28H,11-12,14H2,1-4H3/b24-22-
InChIKeyJYMUFAOKRATUIJ-GYHWCHFESA-N
MW451.52 g/mol
LogP4.39
Rot. Bonds7

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

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108601982) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID108601982
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCC(C)OCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C26H29NO6/c1-15(2)17-5-7-18(8-6-17)23-22(25(29)26(30)27(23)11-12-31-16(3)4)24(28)19-9-10-20-21(13-19)33-14-32-20/h5-10,13,15-16,23,28H,11-12,14H2,1-4H3/b24-22-
InChIKeyJYMUFAOKRATUIJ-GYHWCHFESA-N
XLogP4.39
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.39
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]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108637866
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108649133
(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98382463
(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
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 4864021
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 41084569
(5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 28855506
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621395
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6221135
(4E,5R)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98307367
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108588772

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (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) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CC(C)OCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1ccc(C(C)C)cc1.
What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is JYMUFAOKRATUIJ-GYHWCHFESA-N. The full InChI is InChI=1S/C26H29NO6/c1-15(2)17-5-7-18(8-6-17)23-22(25(29)26(30)27(23)11-12-31-16(3)4)24(28)19-9-10-20-21(13-19)33-14-32-20/h5-10,13,15-16,23,28H,11-12,14H2,1-4H3/b24-22-.
What are the key properties of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 451.52 g/mol, XLogP of 4.39, 7 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]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108601982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).