3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-phenylpyrrolidine-2,4-dione

C27H29F6NO4 — CID 59235174

IUPAC3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-phenylpyrrolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCC1C(=O)NC(C)(c2ccccc2)C1=O
InChIInChI=1S/C27H29F6NO4/c1-3-9-17-16-19(25(37,26(28,29)30)27(31,32)33)13-14-21(17)38-15-8-7-12-20-22(35)24(2,34-23(20)36)18-10-5-4-6-11-18/h4-6,10-11,13-14,16,20,37H,3,7-9,12,15H2,1-2H3,(H,34,36)
InChIKeyDVFCZDDEMZRACA-UHFFFAOYSA-N
MW545.52 g/mol
LogP5.73
Rot. Bonds10

About 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-phenylpyrrolidine-2,4-dione

3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-phenylpyrrolidine-2,4-dione (PubChem CID 59235174) has the molecular formula C27H29F6NO4 and a molecular weight of 545.52 g/mol. Its IUPAC name is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-phenylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-phenylpyrrolidine-2,4-dione
PubChem CID59235174
Molecular FormulaC27H29F6NO4
Molecular Weight545.52 g/mol
Exact Mass545.20
IUPAC Name3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-phenylpyrrolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCC1C(=O)NC(C)(c2ccccc2)C1=O
InChIInChI=1S/C27H29F6NO4/c1-3-9-17-16-19(25(37,26(28,29)30)27(31,32)33)13-14-21(17)38-15-8-7-12-20-22(35)24(2,34-23(20)36)18-10-5-4-6-11-18/h4-6,10-11,13-14,16,20,37H,3,7-9,12,15H2,1-2H3,(H,34,36)
InChIKeyDVFCZDDEMZRACA-UHFFFAOYSA-N
XLogP5.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.52
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-phenylpyrrolidine-2,4-dione?
The IUPAC name of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-phenylpyrrolidine-2,4-dione (CID 59235174) is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-phenylpyrrolidine-2,4-dione.
What is the SMILES notation for 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-phenylpyrrolidine-2,4-dione?
The canonical SMILES for 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-phenylpyrrolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCC1C(=O)NC(C)(c2ccccc2)C1=O.
What is the InChIKey of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-phenylpyrrolidine-2,4-dione?
The InChIKey is DVFCZDDEMZRACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6NO4/c1-3-9-17-16-19(25(37,26(28,29)30)27(31,32)33)13-14-21(17)38-15-8-7-12-20-22(35)24(2,34-23(20)36)18-10-5-4-6-11-18/h4-6,10-11,13-14,16,20,37H,3,7-9,12,15H2,1-2H3,(H,34,36).
What are the key properties of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-phenylpyrrolidine-2,4-dione?
3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-phenylpyrrolidine-2,4-dione has a molecular weight of 545.52 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-phenylpyrrolidine-2,4-dione is sourced from PubChem (CID 59235174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).