(3E,4E)-3-benzylidene-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione

C21H19NO5 — CID 6438903

IUPAC(3E,4E)-3-benzylidene-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione
SMILESCOc1cc(/C=C2/C(=O)NC(=O)/C2=C/c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H19NO5/c1-25-17-11-14(12-18(26-2)19(17)27-3)10-16-15(20(23)22-21(16)24)9-13-7-5-4-6-8-13/h4-12H,1-3H3,(H,22,23,24)/b15-9+,16-10+
InChIKeyYQALUFAJAWGTQV-KAVGSWPWSA-N
MW365.39 g/mol
LogP2.84
Rot. Bonds5

About (3E,4E)-3-benzylidene-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione

(3E,4E)-3-benzylidene-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione (PubChem CID 6438903) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is (3E,4E)-3-benzylidene-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E,4E)-3-benzylidene-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione
PubChem CID6438903
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name(3E,4E)-3-benzylidene-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione
SMILESCOc1cc(/C=C2/C(=O)NC(=O)/C2=C/c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H19NO5/c1-25-17-11-14(12-18(26-2)19(17)27-3)10-16-15(20(23)22-21(16)24)9-13-7-5-4-6-8-13/h4-12H,1-3H3,(H,22,23,24)/b15-9+,16-10+
InChIKeyYQALUFAJAWGTQV-KAVGSWPWSA-N
XLogP2.84
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4E)-3-benzylidene-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E,4E)-3-benzylidene-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione (CID 6438903) is (3E,4E)-3-benzylidene-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E,4E)-3-benzylidene-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E,4E)-3-benzylidene-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione is COc1cc(/C=C2/C(=O)NC(=O)/C2=C/c2ccccc2)cc(OC)c1OC.
What is the InChIKey of (3E,4E)-3-benzylidene-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The InChIKey is YQALUFAJAWGTQV-KAVGSWPWSA-N. The full InChI is InChI=1S/C21H19NO5/c1-25-17-11-14(12-18(26-2)19(17)27-3)10-16-15(20(23)22-21(16)24)9-13-7-5-4-6-8-13/h4-12H,1-3H3,(H,22,23,24)/b15-9+,16-10+.
What are the key properties of (3E,4E)-3-benzylidene-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione?
(3E,4E)-3-benzylidene-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione has a molecular weight of 365.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-3-benzylidene-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 6438903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).