(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

C27H23NO6 — CID 108598260

IUPAC(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc3c(c2)OCO3)C1c1ccccc1
InChIInChI=1S/C27H23NO6/c1-15-11-16(2)26(32-3)19(12-15)24(29)22-23(17-7-5-4-6-8-17)28(27(31)25(22)30)18-9-10-20-21(13-18)34-14-33-20/h4-13,23,29H,14H2,1-3H3/b24-22+
InChIKeyVMHMUVNIGYXILW-ZNTNEXAZSA-N
MW457.48 g/mol
LogP4.67
Rot. Bonds4

About (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108598260) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108598260
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc3c(c2)OCO3)C1c1ccccc1
InChIInChI=1S/C27H23NO6/c1-15-11-16(2)26(32-3)19(12-15)24(29)22-23(17-7-5-4-6-8-17)28(27(31)25(22)30)18-9-10-20-21(13-18)34-14-33-20/h4-13,23,29H,14H2,1-3H3/b24-22+
InChIKeyVMHMUVNIGYXILW-ZNTNEXAZSA-N
XLogP4.67
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.67
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-(1,3-benzodioxol-5-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589256
(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
(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665403
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584040
(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
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598261
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584043
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616702
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108675740
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616788
(4Z)-1-(1,3-benzodioxol-5-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108717675
(4E)-1-(4-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618602

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 108598260) is (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc3c(c2)OCO3)C1c1ccccc1.
What is the InChIKey of (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is VMHMUVNIGYXILW-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H23NO6/c1-15-11-16(2)26(32-3)19(12-15)24(29)22-23(17-7-5-4-6-8-17)28(27(31)25(22)30)18-9-10-20-21(13-18)34-14-33-20/h4-13,23,29H,14H2,1-3H3/b24-22+.
What are the key properties of (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 457.48 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108598260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).