1-[(3E,5Z)-7-(2,5-dioxopyrrol-1-yl)nona-3,5,8-trien-4-yl]-3-methylidenepyrrolidine-2,5-dione

C18H18N2O4 — CID 143294284

IUPAC1-[(3E,5Z)-7-(2,5-dioxopyrrol-1-yl)nona-3,5,8-trien-4-yl]-3-methylidenepyrrolidine-2,5-dione
SMILESC=CC(/C=C\C(=C/CC)N1C(=O)CC(=C)C1=O)N1C(=O)C=CC1=O
InChIInChI=1S/C18H18N2O4/c1-4-6-14(20-17(23)11-12(3)18(20)24)8-7-13(5-2)19-15(21)9-10-16(19)22/h5-10,13H,2-4,11H2,1H3/b8-7+,14-6+
InChIKeyKLYXMDZDKNCLON-QNNKSKBKSA-N
MW326.35 g/mol
LogP1.63
Rot. Bonds6

About 1-[(3E,5Z)-7-(2,5-dioxopyrrol-1-yl)nona-3,5,8-trien-4-yl]-3-methylidenepyrrolidine-2,5-dione

1-[(3E,5Z)-7-(2,5-dioxopyrrol-1-yl)nona-3,5,8-trien-4-yl]-3-methylidenepyrrolidine-2,5-dione (PubChem CID 143294284) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 1-[(3E,5Z)-7-(2,5-dioxopyrrol-1-yl)nona-3,5,8-trien-4-yl]-3-methylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(3E,5Z)-7-(2,5-dioxopyrrol-1-yl)nona-3,5,8-trien-4-yl]-3-methylidenepyrrolidine-2,5-dione
PubChem CID143294284
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name1-[(3E,5Z)-7-(2,5-dioxopyrrol-1-yl)nona-3,5,8-trien-4-yl]-3-methylidenepyrrolidine-2,5-dione
SMILESC=CC(/C=C\C(=C/CC)N1C(=O)CC(=C)C1=O)N1C(=O)C=CC1=O
InChIInChI=1S/C18H18N2O4/c1-4-6-14(20-17(23)11-12(3)18(20)24)8-7-13(5-2)19-15(21)9-10-16(19)22/h5-10,13H,2-4,11H2,1H3/b8-7+,14-6+
InChIKeyKLYXMDZDKNCLON-QNNKSKBKSA-N
XLogP1.63
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-7-(2,5-dioxopyrrol-1-yl)nona-3,5,8-trien-4-yl]-3-methylidenepyrrolidine-2,5-dione?
The IUPAC name of 1-[(3E,5Z)-7-(2,5-dioxopyrrol-1-yl)nona-3,5,8-trien-4-yl]-3-methylidenepyrrolidine-2,5-dione (CID 143294284) is 1-[(3E,5Z)-7-(2,5-dioxopyrrol-1-yl)nona-3,5,8-trien-4-yl]-3-methylidenepyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(3E,5Z)-7-(2,5-dioxopyrrol-1-yl)nona-3,5,8-trien-4-yl]-3-methylidenepyrrolidine-2,5-dione?
The canonical SMILES for 1-[(3E,5Z)-7-(2,5-dioxopyrrol-1-yl)nona-3,5,8-trien-4-yl]-3-methylidenepyrrolidine-2,5-dione is C=CC(/C=C\C(=C/CC)N1C(=O)CC(=C)C1=O)N1C(=O)C=CC1=O.
What is the InChIKey of 1-[(3E,5Z)-7-(2,5-dioxopyrrol-1-yl)nona-3,5,8-trien-4-yl]-3-methylidenepyrrolidine-2,5-dione?
The InChIKey is KLYXMDZDKNCLON-QNNKSKBKSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-4-6-14(20-17(23)11-12(3)18(20)24)8-7-13(5-2)19-15(21)9-10-16(19)22/h5-10,13H,2-4,11H2,1H3/b8-7+,14-6+.
What are the key properties of 1-[(3E,5Z)-7-(2,5-dioxopyrrol-1-yl)nona-3,5,8-trien-4-yl]-3-methylidenepyrrolidine-2,5-dione?
1-[(3E,5Z)-7-(2,5-dioxopyrrol-1-yl)nona-3,5,8-trien-4-yl]-3-methylidenepyrrolidine-2,5-dione has a molecular weight of 326.35 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-7-(2,5-dioxopyrrol-1-yl)nona-3,5,8-trien-4-yl]-3-methylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 143294284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).