1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrole-2,5-dione

C23H12F6N2O6 — CID 139756126

IUPAC1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(C(c2ccc(N3C(=O)C=CC3=O)c(O)c2)(C(F)(F)F)C(F)(F)F)cc1O
InChIInChI=1S/C23H12F6N2O6/c24-22(25,26)21(23(27,28)29,11-1-3-13(15(32)9-11)30-17(34)5-6-18(30)35)12-2-4-14(16(33)10-12)31-19(36)7-8-20(31)37/h1-10,32-33H
InChIKeyCZYYSEKLWYHARV-UHFFFAOYSA-N
MW526.35 g/mol
LogP3.37
Rot. Bonds4

About 1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrole-2,5-dione

1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrole-2,5-dione (PubChem CID 139756126) has the molecular formula C23H12F6N2O6 and a molecular weight of 526.35 g/mol. Its IUPAC name is 1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrole-2,5-dione
PubChem CID139756126
Molecular FormulaC23H12F6N2O6
Molecular Weight526.35 g/mol
Exact Mass526.06
IUPAC Name1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(C(c2ccc(N3C(=O)C=CC3=O)c(O)c2)(C(F)(F)F)C(F)(F)F)cc1O
InChIInChI=1S/C23H12F6N2O6/c24-22(25,26)21(23(27,28)29,11-1-3-13(15(32)9-11)30-17(34)5-6-18(30)35)12-2-4-14(16(33)10-12)31-19(36)7-8-20(31)37/h1-10,32-33H
InChIKeyCZYYSEKLWYHARV-UHFFFAOYSA-N
XLogP3.37
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.35
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrole-2,5-dione (CID 139756126) is 1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(C(c2ccc(N3C(=O)C=CC3=O)c(O)c2)(C(F)(F)F)C(F)(F)F)cc1O.
What is the InChIKey of 1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrole-2,5-dione?
The InChIKey is CZYYSEKLWYHARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F6N2O6/c24-22(25,26)21(23(27,28)29,11-1-3-13(15(32)9-11)30-17(34)5-6-18(30)35)12-2-4-14(16(33)10-12)31-19(36)7-8-20(31)37/h1-10,32-33H.
What are the key properties of 1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrole-2,5-dione?
1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrole-2,5-dione has a molecular weight of 526.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrole-2,5-dione is sourced from PubChem (CID 139756126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).