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

C27H27NO5 — CID 108655405

IUPAC(4Z)-1-(2,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)cc3C)C2c2ccco2)cc1C(C)C
InChIInChI=1S/C27H27NO5/c1-15(2)19-14-18(9-11-21(19)32-5)25(29)23-24(22-7-6-12-33-22)28(27(31)26(23)30)20-10-8-16(3)13-17(20)4/h6-15,24,29H,1-5H3/b25-23-
InChIKeyKFUNDZWARPZMDL-BZZOAKBMSA-N
MW445.52 g/mol
LogP5.65
Rot. Bonds5

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

(4Z)-1-(2,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108655405) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is (4Z)-1-(2,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(2,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108655405
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name(4Z)-1-(2,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)cc3C)C2c2ccco2)cc1C(C)C
InChIInChI=1S/C27H27NO5/c1-15(2)19-14-18(9-11-21(19)32-5)25(29)23-24(22-7-6-12-33-22)28(27(31)26(23)30)20-10-8-16(3)13-17(20)4/h6-15,24,29H,1-5H3/b25-23-
InChIKeyKFUNDZWARPZMDL-BZZOAKBMSA-N
XLogP5.65
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655376
(4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639380
(4Z)-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108606804
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655388
(4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108711026
(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658681
(4Z)-5-(furan-2-yl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108656005
(4Z)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108655091
(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-hydroxy-5-methylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659290
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655425
(4Z)-1-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655401
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108652599

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(2,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(2,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108655405) is (4Z)-1-(2,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(2,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(2,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)cc3C)C2c2ccco2)cc1C(C)C.
What is the InChIKey of (4Z)-1-(2,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is KFUNDZWARPZMDL-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H27NO5/c1-15(2)19-14-18(9-11-21(19)32-5)25(29)23-24(22-7-6-12-33-22)28(27(31)26(23)30)20-10-8-16(3)13-17(20)4/h6-15,24,29H,1-5H3/b25-23-.
What are the key properties of (4Z)-1-(2,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-(2,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 445.52 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(2,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108655405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).