3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione

C32H36F6N2O5 — CID 59234986

IUPAC3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCC#CCN1C(=O)NC(C)(c2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C32H36F6N2O5/c1-6-10-21-18-24(30(43,31(33,34)35)32(36,37)38)19-22(11-7-2)26(21)44-17-9-8-16-40-27(41)29(5,39-28(40)42)23-12-14-25(15-13-23)45-20(3)4/h12-15,18-20,43H,6-7,10-11,16-17H2,1-5H3,(H,39,42)
InChIKeyQVKMDRUNJHXGND-UHFFFAOYSA-N
MW642.64 g/mol
LogP6.54
Rot. Bonds11

About 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione

3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione (PubChem CID 59234986) has the molecular formula C32H36F6N2O5 and a molecular weight of 642.64 g/mol. Its IUPAC name is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione
PubChem CID59234986
Molecular FormulaC32H36F6N2O5
Molecular Weight642.64 g/mol
Exact Mass642.25
IUPAC Name3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCC#CCN1C(=O)NC(C)(c2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C32H36F6N2O5/c1-6-10-21-18-24(30(43,31(33,34)35)32(36,37)38)19-22(11-7-2)26(21)44-17-9-8-16-40-27(41)29(5,39-28(40)42)23-12-14-25(15-13-23)45-20(3)4/h12-15,18-20,43H,6-7,10-11,16-17H2,1-5H3,(H,39,42)
InChIKeyQVKMDRUNJHXGND-UHFFFAOYSA-N
XLogP6.54
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.64
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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)-2,6-dipropylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione (CID 59234986) is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCC#CCN1C(=O)NC(C)(c2ccc(OC(C)C)cc2)C1=O.
What is the InChIKey of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione?
The InChIKey is QVKMDRUNJHXGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F6N2O5/c1-6-10-21-18-24(30(43,31(33,34)35)32(36,37)38)19-22(11-7-2)26(21)44-17-9-8-16-40-27(41)29(5,39-28(40)42)23-12-14-25(15-13-23)45-20(3)4/h12-15,18-20,43H,6-7,10-11,16-17H2,1-5H3,(H,39,42).
What are the key properties of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione?
3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione has a molecular weight of 642.64 g/mol, XLogP of 6.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 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)-2,6-dipropylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 59234986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).