(4Z)-1-(3,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

C28H29NO5 — CID 108654309

IUPAC(4Z)-1-(3,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C2c2ccco2)cc1C
InChIInChI=1S/C28H29NO5/c1-16(2)15-34-22-11-9-20(13-19(22)5)26(30)24-25(23-7-6-12-33-23)29(28(32)27(24)31)21-10-8-17(3)18(4)14-21/h6-14,16,25,30H,15H2,1-5H3/b26-24-
InChIKeyBSXXXMOMGQKOTN-LCUIJRPUSA-N
MW459.54 g/mol
LogP5.87
Rot. Bonds6

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

(4Z)-1-(3,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 108654309) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is (4Z)-1-(3,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
PubChem CID108654309
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name(4Z)-1-(3,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C2c2ccco2)cc1C
InChIInChI=1S/C28H29NO5/c1-16(2)15-34-22-11-9-20(13-19(22)5)26(30)24-25(23-7-6-12-33-23)29(28(32)27(24)31)21-10-8-17(3)18(4)14-21/h6-14,16,25,30H,15H2,1-5H3/b26-24-
InChIKeyBSXXXMOMGQKOTN-LCUIJRPUSA-N
XLogP5.87
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.87
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)-1-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108607099
(4Z)-1-(4-fluorophenyl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108653613
(4Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108607012
(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-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654321
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108607879
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655135
(4Z)-1-(3-chloro-4-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108655180
(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108653267
(4Z)-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108656576
(4Z)-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108656903
(4Z)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654284

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 108654309) is (4Z)-1-(3,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C2c2ccco2)cc1C.
What is the InChIKey of (4Z)-1-(3,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The InChIKey is BSXXXMOMGQKOTN-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H29NO5/c1-16(2)15-34-22-11-9-20(13-19(22)5)26(30)24-25(23-7-6-12-33-23)29(28(32)27(24)31)21-10-8-17(3)18(4)14-21/h6-14,16,25,30H,15H2,1-5H3/b26-24-.
What are the key properties of (4Z)-1-(3,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
(4Z)-1-(3,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 459.54 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108654309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).