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

C27H19NO6 — CID 108607008

IUPAC(4Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc3c(c2)OCCO3)C(c2ccco2)/C1=C(/O)c1ccc2ccccc2c1
InChIInChI=1S/C27H19NO6/c29-25(18-8-7-16-4-1-2-5-17(16)14-18)23-24(21-6-3-11-32-21)28(27(31)26(23)30)19-9-10-20-22(15-19)34-13-12-33-20/h1-11,14-15,24,29H,12-13H2/b25-23-
InChIKeyFMVQMYDIQSHLRA-BZZOAKBMSA-N
MW453.45 g/mol
LogP4.83
Rot. Bonds3

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

(4Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108607008) has the molecular formula C27H19NO6 and a molecular weight of 453.45 g/mol. Its IUPAC name is (4Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID108607008
Molecular FormulaC27H19NO6
Molecular Weight453.45 g/mol
Exact Mass453.12
IUPAC Name(4Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc3c(c2)OCCO3)C(c2ccco2)/C1=C(/O)c1ccc2ccccc2c1
InChIInChI=1S/C27H19NO6/c29-25(18-8-7-16-4-1-2-5-17(16)14-18)23-24(21-6-3-11-32-21)28(27(31)26(23)30)19-9-10-20-22(15-19)34-13-12-33-20/h1-11,14-15,24,29H,12-13H2/b25-23-
InChIKeyFMVQMYDIQSHLRA-BZZOAKBMSA-N
XLogP4.83
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.83
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)-1-(3,4-difluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653469
(4Z)-1-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654686
(4Z)-1-(4-fluorophenyl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108653609
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606781
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108653730
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108607824
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598303
(4Z)-1-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108653324
(4Z)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108685487
(4Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108607012
(4Z)-1-(2,3-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108654566
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654426

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 108607008) is (4Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc3c(c2)OCCO3)C(c2ccco2)/C1=C(/O)c1ccc2ccccc2c1.
What is the InChIKey of (4Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is FMVQMYDIQSHLRA-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H19NO6/c29-25(18-8-7-16-4-1-2-5-17(16)14-18)23-24(21-6-3-11-32-21)28(27(31)26(23)30)19-9-10-20-22(15-19)34-13-12-33-20/h1-11,14-15,24,29H,12-13H2/b25-23-.
What are the key properties of (4Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 453.45 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108607008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).