3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]propyl]-5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione

C30H36F6N2O5 — CID 87123262

IUPAC3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]propyl]-5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCN1C(=O)NC(C)(Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C30H36F6N2O5/c1-5-8-20-16-22(28(41,29(31,32)33)30(34,35)36)17-21(9-6-2)24(20)43-15-7-14-38-25(39)27(3,37-26(38)40)18-19-10-12-23(42-4)13-11-19/h10-13,16-17,41H,5-9,14-15,18H2,1-4H3,(H,37,40)
InChIKeyXGCIYGIHIANLMF-UHFFFAOYSA-N
MW618.62 g/mol
LogP6.23
Rot. Bonds13

About 3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]propyl]-5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione

3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]propyl]-5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione (PubChem CID 87123262) has the molecular formula C30H36F6N2O5 and a molecular weight of 618.62 g/mol. Its IUPAC name is 3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]propyl]-5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]propyl]-5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
PubChem CID87123262
Molecular FormulaC30H36F6N2O5
Molecular Weight618.62 g/mol
Exact Mass618.25
IUPAC Name3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]propyl]-5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCN1C(=O)NC(C)(Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C30H36F6N2O5/c1-5-8-20-16-22(28(41,29(31,32)33)30(34,35)36)17-21(9-6-2)24(20)43-15-7-14-38-25(39)27(3,37-26(38)40)18-19-10-12-23(42-4)13-11-19/h10-13,16-17,41H,5-9,14-15,18H2,1-4H3,(H,37,40)
InChIKeyXGCIYGIHIANLMF-UHFFFAOYSA-N
XLogP6.23
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.62
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]propyl]-5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]propyl]-5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione (CID 87123262) is 3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]propyl]-5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]propyl]-5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]propyl]-5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCN1C(=O)NC(C)(Cc2ccc(OC)cc2)C1=O.
What is the InChIKey of 3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]propyl]-5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is XGCIYGIHIANLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F6N2O5/c1-5-8-20-16-22(28(41,29(31,32)33)30(34,35)36)17-21(9-6-2)24(20)43-15-7-14-38-25(39)27(3,37-26(38)40)18-19-10-12-23(42-4)13-11-19/h10-13,16-17,41H,5-9,14-15,18H2,1-4H3,(H,37,40).
What are the key properties of 3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]propyl]-5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione?
3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]propyl]-5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 618.62 g/mol, XLogP of 6.23, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]propyl]-5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 87123262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).