(4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione

C27H25NO7 — CID 108653290

IUPAC(4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc3c(c2)OCO3)C1c1ccco1
InChIInChI=1S/C27H25NO7/c1-27(2,3)15-7-9-18(32-4)17(12-15)24(29)22-23(20-6-5-11-33-20)28(26(31)25(22)30)16-8-10-19-21(13-16)35-14-34-19/h5-13,23,29H,14H2,1-4H3/b24-22+
InChIKeyZTXWGNFCYVMGJK-ZNTNEXAZSA-N
MW475.50 g/mol
LogP4.94
Rot. Bonds4

About (4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione

(4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108653290) has the molecular formula C27H25NO7 and a molecular weight of 475.50 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108653290
Molecular FormulaC27H25NO7
Molecular Weight475.50 g/mol
Exact Mass475.16
IUPAC Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc3c(c2)OCO3)C1c1ccco1
InChIInChI=1S/C27H25NO7/c1-27(2,3)15-7-9-18(32-4)17(12-15)24(29)22-23(20-6-5-11-33-20)28(26(31)25(22)30)16-8-10-19-21(13-16)35-14-34-19/h5-13,23,29H,14H2,1-4H3/b24-22+
InChIKeyZTXWGNFCYVMGJK-ZNTNEXAZSA-N
XLogP4.94
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.94
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'}

Analyze (4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653301
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653551
2-[4-[(3E)-3-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108607645
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108607211
(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)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108653305
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653304
(4Z)-1-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108653324
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654258
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-propylpyrrolidine-2,3-dione
CID 108656678
(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
(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 (4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108653290) is (4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc3c(c2)OCO3)C1c1ccco1.
What is the InChIKey of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is ZTXWGNFCYVMGJK-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H25NO7/c1-27(2,3)15-7-9-18(32-4)17(12-15)24(29)22-23(20-6-5-11-33-20)28(26(31)25(22)30)16-8-10-19-21(13-16)35-14-34-19/h5-13,23,29H,14H2,1-4H3/b24-22+.
What are the key properties of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 475.50 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108653290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).