5-(4-ethoxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione

C31H38F6N2O5 — CID 59235082

IUPAC5-(4-ethoxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc(OCC)cc2)C1=O
InChIInChI=1S/C31H38F6N2O5/c1-5-10-20-18-23(29(42,30(32,33)34)31(35,36)37)19-21(11-6-2)25(20)44-17-9-8-16-39-26(40)28(4,38-27(39)41)22-12-14-24(15-13-22)43-7-3/h12-15,18-19,42H,5-11,16-17H2,1-4H3,(H,38,41)
InChIKeyIAUYPBWLYMUNHS-UHFFFAOYSA-N
MW632.64 g/mol
LogP6.93
Rot. Bonds14

About 5-(4-ethoxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione

5-(4-ethoxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione (PubChem CID 59235082) has the molecular formula C31H38F6N2O5 and a molecular weight of 632.64 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione
PubChem CID59235082
Molecular FormulaC31H38F6N2O5
Molecular Weight632.64 g/mol
Exact Mass632.27
IUPAC Name5-(4-ethoxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc(OCC)cc2)C1=O
InChIInChI=1S/C31H38F6N2O5/c1-5-10-20-18-23(29(42,30(32,33)34)31(35,36)37)19-21(11-6-2)25(20)44-17-9-8-16-39-26(40)28(4,38-27(39)41)22-12-14-24(15-13-22)43-7-3/h12-15,18-19,42H,5-11,16-17H2,1-4H3,(H,38,41)
InChIKeyIAUYPBWLYMUNHS-UHFFFAOYSA-N
XLogP6.93
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.64
LogP ≤ 56.93
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 5-(4-ethoxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 5-(4-ethoxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione (CID 59235082) is 5-(4-ethoxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-(4-ethoxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-(4-ethoxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc(OCC)cc2)C1=O.
What is the InChIKey of 5-(4-ethoxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is IAUYPBWLYMUNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F6N2O5/c1-5-10-20-18-23(29(42,30(32,33)34)31(35,36)37)19-21(11-6-2)25(20)44-17-9-8-16-39-26(40)28(4,38-27(39)41)22-12-14-24(15-13-22)43-7-3/h12-15,18-19,42H,5-11,16-17H2,1-4H3,(H,38,41).
What are the key properties of 5-(4-ethoxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione?
5-(4-ethoxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 632.64 g/mol, XLogP of 6.93, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 59235082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).