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

C23H20N2O6 — CID 108656012

IUPAC(4Z)-5-(furan-2-yl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione
SMILESCN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(Cc4ccco4)C3c3ccco3)cc21
InChIInChI=1S/C23H20N2O6/c1-24-8-11-31-17-7-6-14(12-16(17)24)21(26)19-20(18-5-3-10-30-18)25(23(28)22(19)27)13-15-4-2-9-29-15/h2-7,9-10,12,20,26H,8,11,13H2,1H3/b21-19-
InChIKeyGOCVTOXHCOQBDT-VZCXRCSSSA-N
MW420.42 g/mol
LogP3.32
Rot. Bonds4

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

(4Z)-5-(furan-2-yl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108656012) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is (4Z)-5-(furan-2-yl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(furan-2-yl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID108656012
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Name(4Z)-5-(furan-2-yl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione
SMILESCN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(Cc4ccco4)C3c3ccco3)cc21
InChIInChI=1S/C23H20N2O6/c1-24-8-11-31-17-7-6-14(12-16(17)24)21(26)19-20(18-5-3-10-30-18)25(23(28)22(19)27)13-15-4-2-9-29-15/h2-7,9-10,12,20,26H,8,11,13H2,1H3/b21-19-
InChIKeyGOCVTOXHCOQBDT-VZCXRCSSSA-N
XLogP3.32
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(4-fluorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione
CID 108657303
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108656027
(4Z)-1-[4-(dimethylamino)phenyl]-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione
CID 108652810
(4Z)-1-(3,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione
CID 108653499
(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 7164360
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108655998
4-[[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
CID 108598541
(4Z)-1-butyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640470
(4Z)-5-(furan-2-yl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108656005
(4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 6133705
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6081482
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 41065569

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(furan-2-yl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(furan-2-yl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione (CID 108656012) is (4Z)-5-(furan-2-yl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(furan-2-yl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(furan-2-yl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione is CN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(Cc4ccco4)C3c3ccco3)cc21.
What is the InChIKey of (4Z)-5-(furan-2-yl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is GOCVTOXHCOQBDT-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H20N2O6/c1-24-8-11-31-17-7-6-14(12-16(17)24)21(26)19-20(18-5-3-10-30-18)25(23(28)22(19)27)13-15-4-2-9-29-15/h2-7,9-10,12,20,26H,8,11,13H2,1H3/b21-19-.
What are the key properties of (4Z)-5-(furan-2-yl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione?
(4Z)-5-(furan-2-yl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 420.42 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(furan-2-yl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108656012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).