1-[5-[3-(2,5-dioxopyrrol-1-yl)-4-prop-2-enoxyphenoxy]-2-prop-2-enoxyphenyl]pyrrole-2,5-dione

C26H20N2O7 — CID 145412178

IUPAC1-[5-[3-(2,5-dioxopyrrol-1-yl)-4-prop-2-enoxyphenoxy]-2-prop-2-enoxyphenyl]pyrrole-2,5-dione
SMILESC=CCOc1ccc(Oc2ccc(OCC=C)c(N3C(=O)C=CC3=O)c2)cc1N1C(=O)C=CC1=O
InChIInChI=1S/C26H20N2O7/c1-3-13-33-21-7-5-17(15-19(21)27-23(29)9-10-24(27)30)35-18-6-8-22(34-14-4-2)20(16-18)28-25(31)11-12-26(28)32/h3-12,15-16H,1-2,13-14H2
InChIKeyXPFSXHRSVASVPN-UHFFFAOYSA-N
MW472.45 g/mol
LogP3.47
Rot. Bonds10

About 1-[5-[3-(2,5-dioxopyrrol-1-yl)-4-prop-2-enoxyphenoxy]-2-prop-2-enoxyphenyl]pyrrole-2,5-dione

1-[5-[3-(2,5-dioxopyrrol-1-yl)-4-prop-2-enoxyphenoxy]-2-prop-2-enoxyphenyl]pyrrole-2,5-dione (PubChem CID 145412178) has the molecular formula C26H20N2O7 and a molecular weight of 472.45 g/mol. Its IUPAC name is 1-[5-[3-(2,5-dioxopyrrol-1-yl)-4-prop-2-enoxyphenoxy]-2-prop-2-enoxyphenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[5-[3-(2,5-dioxopyrrol-1-yl)-4-prop-2-enoxyphenoxy]-2-prop-2-enoxyphenyl]pyrrole-2,5-dione
PubChem CID145412178
Molecular FormulaC26H20N2O7
Molecular Weight472.45 g/mol
Exact Mass472.13
IUPAC Name1-[5-[3-(2,5-dioxopyrrol-1-yl)-4-prop-2-enoxyphenoxy]-2-prop-2-enoxyphenyl]pyrrole-2,5-dione
SMILESC=CCOc1ccc(Oc2ccc(OCC=C)c(N3C(=O)C=CC3=O)c2)cc1N1C(=O)C=CC1=O
InChIInChI=1S/C26H20N2O7/c1-3-13-33-21-7-5-17(15-19(21)27-23(29)9-10-24(27)30)35-18-6-8-22(34-14-4-2)20(16-18)28-25(31)11-12-26(28)32/h3-12,15-16H,1-2,13-14H2
InChIKeyXPFSXHRSVASVPN-UHFFFAOYSA-N
XLogP3.47
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(2,5-dioxopyrrol-1-yl)-4-prop-2-enoxyphenoxy]-2-prop-2-enoxyphenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[5-[3-(2,5-dioxopyrrol-1-yl)-4-prop-2-enoxyphenoxy]-2-prop-2-enoxyphenyl]pyrrole-2,5-dione (CID 145412178) is 1-[5-[3-(2,5-dioxopyrrol-1-yl)-4-prop-2-enoxyphenoxy]-2-prop-2-enoxyphenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[5-[3-(2,5-dioxopyrrol-1-yl)-4-prop-2-enoxyphenoxy]-2-prop-2-enoxyphenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[5-[3-(2,5-dioxopyrrol-1-yl)-4-prop-2-enoxyphenoxy]-2-prop-2-enoxyphenyl]pyrrole-2,5-dione is C=CCOc1ccc(Oc2ccc(OCC=C)c(N3C(=O)C=CC3=O)c2)cc1N1C(=O)C=CC1=O.
What is the InChIKey of 1-[5-[3-(2,5-dioxopyrrol-1-yl)-4-prop-2-enoxyphenoxy]-2-prop-2-enoxyphenyl]pyrrole-2,5-dione?
The InChIKey is XPFSXHRSVASVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O7/c1-3-13-33-21-7-5-17(15-19(21)27-23(29)9-10-24(27)30)35-18-6-8-22(34-14-4-2)20(16-18)28-25(31)11-12-26(28)32/h3-12,15-16H,1-2,13-14H2.
What are the key properties of 1-[5-[3-(2,5-dioxopyrrol-1-yl)-4-prop-2-enoxyphenoxy]-2-prop-2-enoxyphenyl]pyrrole-2,5-dione?
1-[5-[3-(2,5-dioxopyrrol-1-yl)-4-prop-2-enoxyphenoxy]-2-prop-2-enoxyphenyl]pyrrole-2,5-dione has a molecular weight of 472.45 g/mol, XLogP of 3.47, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(2,5-dioxopyrrol-1-yl)-4-prop-2-enoxyphenoxy]-2-prop-2-enoxyphenyl]pyrrole-2,5-dione is sourced from PubChem (CID 145412178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).