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

C25H25NO6 — CID 108614009

IUPAC(4Z)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C2CCCC2)c1
InChIInChI=1S/C25H25NO6/c1-30-18-8-4-5-15(13-18)22-21(24(28)25(29)26(22)17-6-2-3-7-17)23(27)16-9-10-19-20(14-16)32-12-11-31-19/h4-5,8-10,13-14,17,22,27H,2-3,6-7,11-12H2,1H3/b23-21-
InChIKeySUZOBDRDIDVIDF-LNVKXUELSA-N
MW435.48 g/mol
LogP3.83
Rot. Bonds4

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

(4Z)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108614009) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is (4Z)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108614009
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Name(4Z)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C2CCCC2)c1
InChIInChI=1S/C25H25NO6/c1-30-18-8-4-5-15(13-18)22-21(24(28)25(29)26(22)17-6-2-3-7-17)23(27)16-9-10-19-20(14-16)32-12-11-31-19/h4-5,8-10,13-14,17,22,27H,2-3,6-7,11-12H2,1H3/b23-21-
InChIKeySUZOBDRDIDVIDF-LNVKXUELSA-N
XLogP3.83
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.83
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]-1-cyclopentyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636937
(4Z)-1-cyclohexyl-4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613463
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-cyclohexyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108596581
(4Z)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634556
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613461
(4E)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614496
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108613835
(4Z)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108618070
(4Z)-1-cyclopentyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586846
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666390
(4Z)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617350
(4Z)-5-(4-chlorophenyl)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 108641711

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108614009) is (4Z)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C2CCCC2)c1.
What is the InChIKey of (4Z)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is SUZOBDRDIDVIDF-LNVKXUELSA-N. The full InChI is InChI=1S/C25H25NO6/c1-30-18-8-4-5-15(13-18)22-21(24(28)25(29)26(22)17-6-2-3-7-17)23(27)16-9-10-19-20(14-16)32-12-11-31-19/h4-5,8-10,13-14,17,22,27H,2-3,6-7,11-12H2,1H3/b23-21-.
What are the key properties of (4Z)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 435.48 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108614009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).