(4E)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C23H27NO6 — CID 108653047

IUPAC(4E)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2cc(C(C)C)c(OC)cc2C)C1c1ccco1
InChIInChI=1S/C23H27NO6/c1-13(2)15-12-16(14(3)11-18(15)29-5)21(25)19-20(17-7-6-9-30-17)24(8-10-28-4)23(27)22(19)26/h6-7,9,11-13,20,25H,8,10H2,1-5H3/b21-19+
InChIKeyMBWKVXNKSWFERK-XUTLUUPISA-N
MW413.47 g/mol
LogP3.79
Rot. Bonds7

About (4E)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4E)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108653047) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (4E)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID108653047
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(4E)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2cc(C(C)C)c(OC)cc2C)C1c1ccco1
InChIInChI=1S/C23H27NO6/c1-13(2)15-12-16(14(3)11-18(15)29-5)21(25)19-20(17-7-6-9-30-17)24(8-10-28-4)23(27)22(19)26/h6-7,9,11-13,20,25H,8,10H2,1-5H3/b21-19+
InChIKeyMBWKVXNKSWFERK-XUTLUUPISA-N
XLogP3.79
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.79
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

(4E)-1-[2-(4-chlorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108608260
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650439
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108621874
(4E)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108607832
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628605
(4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580711
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623998
(4E)-1-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108696233
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108585254
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
CID 108640528
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108597484
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108653137

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108653047) is (4E)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2cc(C(C)C)c(OC)cc2C)C1c1ccco1.
What is the InChIKey of (4E)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is MBWKVXNKSWFERK-XUTLUUPISA-N. The full InChI is InChI=1S/C23H27NO6/c1-13(2)15-12-16(14(3)11-18(15)29-5)21(25)19-20(17-7-6-9-30-17)24(8-10-28-4)23(27)22(19)26/h6-7,9,11-13,20,25H,8,10H2,1-5H3/b21-19+.
What are the key properties of (4E)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(4E)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 413.47 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108653047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).