5-[4-[2-[4-(1,3-dioxoinden-5-yl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione

C32H16F6O7 — CID 122647224

IUPAC5-[4-[2-[4-(1,3-dioxoinden-5-yl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione
SMILESO=C1CC(=O)c2cc(Oc3ccc(C(c4ccc(Oc5ccc6c(c5)C(=O)OC6=O)cc4)(C(F)(F)F)C(F)(F)F)cc3)ccc21
InChIInChI=1S/C32H16F6O7/c33-31(34,35)30(32(36,37)38,16-1-5-18(6-2-16)43-20-9-11-22-24(13-20)27(40)15-26(22)39)17-3-7-19(8-4-17)44-21-10-12-23-25(14-21)29(42)45-28(23)41/h1-14H,15H2
InChIKeyUFOVUGXFNYMMFA-UHFFFAOYSA-N
MW626.46 g/mol
LogP7.76
Rot. Bonds6

About 5-[4-[2-[4-(1,3-dioxoinden-5-yl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione

5-[4-[2-[4-(1,3-dioxoinden-5-yl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione (PubChem CID 122647224) has the molecular formula C32H16F6O7 and a molecular weight of 626.46 g/mol. Its IUPAC name is 5-[4-[2-[4-(1,3-dioxoinden-5-yl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[4-(1,3-dioxoinden-5-yl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione
PubChem CID122647224
Molecular FormulaC32H16F6O7
Molecular Weight626.46 g/mol
Exact Mass626.08
IUPAC Name5-[4-[2-[4-(1,3-dioxoinden-5-yl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione
SMILESO=C1CC(=O)c2cc(Oc3ccc(C(c4ccc(Oc5ccc6c(c5)C(=O)OC6=O)cc4)(C(F)(F)F)C(F)(F)F)cc3)ccc21
InChIInChI=1S/C32H16F6O7/c33-31(34,35)30(32(36,37)38,16-1-5-18(6-2-16)43-20-9-11-22-24(13-20)27(40)15-26(22)39)17-3-7-19(8-4-17)44-21-10-12-23-25(14-21)29(42)45-28(23)41/h1-14H,15H2
InChIKeyUFOVUGXFNYMMFA-UHFFFAOYSA-N
XLogP7.76
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.46
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-(1,3-dioxoinden-5-yl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[4-[2-[4-(1,3-dioxoinden-5-yl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione (CID 122647224) is 5-[4-[2-[4-(1,3-dioxoinden-5-yl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[4-[2-[4-(1,3-dioxoinden-5-yl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[4-[2-[4-(1,3-dioxoinden-5-yl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione is O=C1CC(=O)c2cc(Oc3ccc(C(c4ccc(Oc5ccc6c(c5)C(=O)OC6=O)cc4)(C(F)(F)F)C(F)(F)F)cc3)ccc21.
What is the InChIKey of 5-[4-[2-[4-(1,3-dioxoinden-5-yl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione?
The InChIKey is UFOVUGXFNYMMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16F6O7/c33-31(34,35)30(32(36,37)38,16-1-5-18(6-2-16)43-20-9-11-22-24(13-20)27(40)15-26(22)39)17-3-7-19(8-4-17)44-21-10-12-23-25(14-21)29(42)45-28(23)41/h1-14H,15H2.
What are the key properties of 5-[4-[2-[4-(1,3-dioxoinden-5-yl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione?
5-[4-[2-[4-(1,3-dioxoinden-5-yl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione has a molecular weight of 626.46 g/mol, XLogP of 7.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-(1,3-dioxoinden-5-yl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione is sourced from PubChem (CID 122647224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).