(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C26H25NO8 — CID 1295003

IUPAC(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C26H25NO8/c1-31-17-9-7-15(8-10-17)23(28)21-22(16-12-19(32-2)25(34-4)20(13-16)33-3)27(26(30)24(21)29)14-18-6-5-11-35-18/h5-13,22,28H,14H2,1-4H3/t22-/m0/s1
InChIKeyIKHFRBQYYWLASU-QFIPXVFZSA-N
MW479.49 g/mol
LogP3.94
Rot. Bonds8

About (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 1295003) has the molecular formula C26H25NO8 and a molecular weight of 479.49 g/mol. Its IUPAC name is (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID1295003
Molecular FormulaC26H25NO8
Molecular Weight479.49 g/mol
Exact Mass479.16
IUPAC Name(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C26H25NO8/c1-31-17-9-7-15(8-10-17)23(28)21-22(16-12-19(32-2)25(34-4)20(13-16)33-3)27(26(30)24(21)29)14-18-6-5-11-35-18/h5-13,22,28H,14H2,1-4H3/t22-/m0/s1
InChIKeyIKHFRBQYYWLASU-QFIPXVFZSA-N
XLogP3.94
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6171287
(4E,5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6997912
(4E,5S)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 98319372
(4E)-5-(4-butoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6170725
(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 40637419
(4E,5S)-5-(2,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98112353
(5S)-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 7411557
(4E,5R)-5-(4-bromophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98322645
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612394
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 74635127
5-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5187906
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5292741

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 1295003) is (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is IKHFRBQYYWLASU-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25NO8/c1-31-17-9-7-15(8-10-17)23(28)21-22(16-12-19(32-2)25(34-4)20(13-16)33-3)27(26(30)24(21)29)14-18-6-5-11-35-18/h5-13,22,28H,14H2,1-4H3/t22-/m0/s1.
What are the key properties of (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 479.49 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1295003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).