4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2-methylbutanoyl)benzaldehyde

C23H17F6NO4 — CID 144517660

IUPAC4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2-methylbutanoyl)benzaldehyde
SMILESCCC(C)C(=O)c1cc(C(c2ccc3c(c2)C(=O)NC3=O)(C(F)(F)F)C(F)(F)F)ccc1C=O
InChIInChI=1S/C23H17F6NO4/c1-3-11(2)18(32)16-8-13(5-4-12(16)10-31)21(22(24,25)26,23(27,28)29)14-6-7-15-17(9-14)20(34)30-19(15)33/h4-11H,3H2,1-2H3,(H,30,33,34)
InChIKeyQYFFKEGVFOIOLL-UHFFFAOYSA-N
MW485.38 g/mol
LogP5.02
Rot. Bonds6

About 4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2-methylbutanoyl)benzaldehyde

4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2-methylbutanoyl)benzaldehyde (PubChem CID 144517660) has the molecular formula C23H17F6NO4 and a molecular weight of 485.38 g/mol. Its IUPAC name is 4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2-methylbutanoyl)benzaldehyde.

Molecular Properties

Compound Name4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2-methylbutanoyl)benzaldehyde
PubChem CID144517660
Molecular FormulaC23H17F6NO4
Molecular Weight485.38 g/mol
Exact Mass485.11
IUPAC Name4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2-methylbutanoyl)benzaldehyde
SMILESCCC(C)C(=O)c1cc(C(c2ccc3c(c2)C(=O)NC3=O)(C(F)(F)F)C(F)(F)F)ccc1C=O
InChIInChI=1S/C23H17F6NO4/c1-3-11(2)18(32)16-8-13(5-4-12(16)10-31)21(22(24,25)26,23(27,28)29)14-6-7-15-17(9-14)20(34)30-19(15)33/h4-11H,3H2,1-2H3,(H,30,33,34)
InChIKeyQYFFKEGVFOIOLL-UHFFFAOYSA-N
XLogP5.02
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.38
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2-methylbutanoyl)benzaldehyde?
The IUPAC name of 4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2-methylbutanoyl)benzaldehyde (CID 144517660) is 4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2-methylbutanoyl)benzaldehyde.
What is the SMILES notation for 4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2-methylbutanoyl)benzaldehyde?
The canonical SMILES for 4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2-methylbutanoyl)benzaldehyde is CCC(C)C(=O)c1cc(C(c2ccc3c(c2)C(=O)NC3=O)(C(F)(F)F)C(F)(F)F)ccc1C=O.
What is the InChIKey of 4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2-methylbutanoyl)benzaldehyde?
The InChIKey is QYFFKEGVFOIOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6NO4/c1-3-11(2)18(32)16-8-13(5-4-12(16)10-31)21(22(24,25)26,23(27,28)29)14-6-7-15-17(9-14)20(34)30-19(15)33/h4-11H,3H2,1-2H3,(H,30,33,34).
What are the key properties of 4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2-methylbutanoyl)benzaldehyde?
4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2-methylbutanoyl)benzaldehyde has a molecular weight of 485.38 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2-methylbutanoyl)benzaldehyde is sourced from PubChem (CID 144517660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).