3-ethyl-1-[4-[[4-(3-ethyl-2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione

C25H22N2O4 — CID 67812110

IUPAC3-ethyl-1-[4-[[4-(3-ethyl-2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione
SMILESCCC1=CC(=O)N(c2ccc(Cc3ccc(N4C(=O)C=C(CC)C4=O)cc3)cc2)C1=O
InChIInChI=1S/C25H22N2O4/c1-3-18-14-22(28)26(24(18)30)20-9-5-16(6-10-20)13-17-7-11-21(12-8-17)27-23(29)15-19(4-2)25(27)31/h5-12,14-15H,3-4,13H2,1-2H3
InChIKeyCQJDVLNDEGRVHE-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.70
Rot. Bonds6

About 3-ethyl-1-[4-[[4-(3-ethyl-2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione

3-ethyl-1-[4-[[4-(3-ethyl-2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione (PubChem CID 67812110) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-ethyl-1-[4-[[4-(3-ethyl-2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-[4-[[4-(3-ethyl-2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione
PubChem CID67812110
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name3-ethyl-1-[4-[[4-(3-ethyl-2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione
SMILESCCC1=CC(=O)N(c2ccc(Cc3ccc(N4C(=O)C=C(CC)C4=O)cc3)cc2)C1=O
InChIInChI=1S/C25H22N2O4/c1-3-18-14-22(28)26(24(18)30)20-9-5-16(6-10-20)13-17-7-11-21(12-8-17)27-23(29)15-19(4-2)25(27)31/h5-12,14-15H,3-4,13H2,1-2H3
InChIKeyCQJDVLNDEGRVHE-UHFFFAOYSA-N
XLogP3.70
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[4-[[4-(3-ethyl-2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-ethyl-1-[4-[[4-(3-ethyl-2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione (CID 67812110) is 3-ethyl-1-[4-[[4-(3-ethyl-2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-ethyl-1-[4-[[4-(3-ethyl-2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-ethyl-1-[4-[[4-(3-ethyl-2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione is CCC1=CC(=O)N(c2ccc(Cc3ccc(N4C(=O)C=C(CC)C4=O)cc3)cc2)C1=O.
What is the InChIKey of 3-ethyl-1-[4-[[4-(3-ethyl-2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione?
The InChIKey is CQJDVLNDEGRVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-3-18-14-22(28)26(24(18)30)20-9-5-16(6-10-20)13-17-7-11-21(12-8-17)27-23(29)15-19(4-2)25(27)31/h5-12,14-15H,3-4,13H2,1-2H3.
What are the key properties of 3-ethyl-1-[4-[[4-(3-ethyl-2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione?
3-ethyl-1-[4-[[4-(3-ethyl-2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione has a molecular weight of 414.46 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[4-[[4-(3-ethyl-2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 67812110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).