(4Z)-1-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione

C25H21NO7 — CID 108653305

IUPAC(4Z)-1-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1c(C)cc(C)cc1/C(O)=C1/C(=O)C(=O)N(c2ccc3c(c2)OCO3)C1c1ccco1
InChIInChI=1S/C25H21NO7/c1-13-9-14(2)24(30-3)16(10-13)22(27)20-21(18-5-4-8-31-18)26(25(29)23(20)28)15-6-7-17-19(11-15)33-12-32-17/h4-11,21,27H,12H2,1-3H3/b22-20-
InChIKeyBGXYMFJBLYJVDQ-XDOYNYLZSA-N
MW447.44 g/mol
LogP4.26
Rot. Bonds4

About (4Z)-1-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108653305) has the molecular formula C25H21NO7 and a molecular weight of 447.44 g/mol. Its IUPAC name is (4Z)-1-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108653305
Molecular FormulaC25H21NO7
Molecular Weight447.44 g/mol
Exact Mass447.13
IUPAC Name(4Z)-1-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1c(C)cc(C)cc1/C(O)=C1/C(=O)C(=O)N(c2ccc3c(c2)OCO3)C1c1ccco1
InChIInChI=1S/C25H21NO7/c1-13-9-14(2)24(30-3)16(10-13)22(27)20-21(18-5-4-8-31-18)26(25(29)23(20)28)15-6-7-17-19(11-15)33-12-32-17/h4-11,21,27H,12H2,1-3H3/b22-20-
InChIKeyBGXYMFJBLYJVDQ-XDOYNYLZSA-N
XLogP4.26
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.26
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108606965
(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598260
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653304
(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589256
(4Z)-1-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108653324
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653301
(4Z)-1-(4-ethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108654349
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653290
(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665403
(4Z)-1-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108654088
(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606967
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653350

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108653305) is (4Z)-1-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione is COc1c(C)cc(C)cc1/C(O)=C1/C(=O)C(=O)N(c2ccc3c(c2)OCO3)C1c1ccco1.
What is the InChIKey of (4Z)-1-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is BGXYMFJBLYJVDQ-XDOYNYLZSA-N. The full InChI is InChI=1S/C25H21NO7/c1-13-9-14(2)24(30-3)16(10-13)22(27)20-21(18-5-4-8-31-18)26(25(29)23(20)28)15-6-7-17-19(11-15)33-12-32-17/h4-11,21,27H,12H2,1-3H3/b22-20-.
What are the key properties of (4Z)-1-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 447.44 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108653305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).