3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]pentyl]-1,5,5-trimethylimidazolidine-2,4-dione

C26H36F6N2O4 — CID 59235008

IUPAC3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]pentyl]-1,5,5-trimethylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCCN1C(=O)N(C)C(C)(C)C1=O
InChIInChI=1S/C26H36F6N2O4/c1-6-11-17-15-19(24(37,25(27,28)29)26(30,31)32)16-18(12-7-2)20(17)38-14-10-8-9-13-34-21(35)23(3,4)33(5)22(34)36/h15-16,37H,6-14H2,1-5H3
InChIKeyJWRYWZGOXSDUEB-UHFFFAOYSA-N
MW554.57 g/mol
LogP6.13
Rot. Bonds12

About 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]pentyl]-1,5,5-trimethylimidazolidine-2,4-dione

3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]pentyl]-1,5,5-trimethylimidazolidine-2,4-dione (PubChem CID 59235008) has the molecular formula C26H36F6N2O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]pentyl]-1,5,5-trimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]pentyl]-1,5,5-trimethylimidazolidine-2,4-dione
PubChem CID59235008
Molecular FormulaC26H36F6N2O4
Molecular Weight554.57 g/mol
Exact Mass554.26
IUPAC Name3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]pentyl]-1,5,5-trimethylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCCN1C(=O)N(C)C(C)(C)C1=O
InChIInChI=1S/C26H36F6N2O4/c1-6-11-17-15-19(24(37,25(27,28)29)26(30,31)32)16-18(12-7-2)20(17)38-14-10-8-9-13-34-21(35)23(3,4)33(5)22(34)36/h15-16,37H,6-14H2,1-5H3
InChIKeyJWRYWZGOXSDUEB-UHFFFAOYSA-N
XLogP6.13
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]pentyl]-1,5,5-trimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]pentyl]-1,5,5-trimethylimidazolidine-2,4-dione (CID 59235008) is 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]pentyl]-1,5,5-trimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]pentyl]-1,5,5-trimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]pentyl]-1,5,5-trimethylimidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCCN1C(=O)N(C)C(C)(C)C1=O.
What is the InChIKey of 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]pentyl]-1,5,5-trimethylimidazolidine-2,4-dione?
The InChIKey is JWRYWZGOXSDUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F6N2O4/c1-6-11-17-15-19(24(37,25(27,28)29)26(30,31)32)16-18(12-7-2)20(17)38-14-10-8-9-13-34-21(35)23(3,4)33(5)22(34)36/h15-16,37H,6-14H2,1-5H3.
What are the key properties of 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]pentyl]-1,5,5-trimethylimidazolidine-2,4-dione?
3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]pentyl]-1,5,5-trimethylimidazolidine-2,4-dione has a molecular weight of 554.57 g/mol, XLogP of 6.13, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]pentyl]-1,5,5-trimethylimidazolidine-2,4-dione is sourced from PubChem (CID 59235008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).