3-[4-[2-(2-cyclohexylethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-propylphenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione

C37H46F6N2O6 — CID 59235120

IUPAC3-[4-[2-(2-cyclohexylethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-propylphenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC2CCCCC2)c1OCCCCN1C(=O)NC(CC)(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C37H46F6N2O6/c1-3-10-25-21-28(35(48,36(38,39)40)37(41,42)43)22-26(14-13-24-11-6-5-7-12-24)31(25)51-18-9-8-17-45-32(46)34(4-2,44-33(45)47)27-15-16-29-30(23-27)50-20-19-49-29/h15-16,21-24,48H,3-14,17-20H2,1-2H3,(H,44,47)
InChIKeySHMKQSOPFPVFBI-UHFFFAOYSA-N
MW728.77 g/mol
LogP8.25
Rot. Bonds14

About 3-[4-[2-(2-cyclohexylethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-propylphenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione

3-[4-[2-(2-cyclohexylethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-propylphenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione (PubChem CID 59235120) has the molecular formula C37H46F6N2O6 and a molecular weight of 728.77 g/mol. Its IUPAC name is 3-[4-[2-(2-cyclohexylethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-propylphenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[2-(2-cyclohexylethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-propylphenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione
PubChem CID59235120
Molecular FormulaC37H46F6N2O6
Molecular Weight728.77 g/mol
Exact Mass728.33
IUPAC Name3-[4-[2-(2-cyclohexylethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-propylphenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC2CCCCC2)c1OCCCCN1C(=O)NC(CC)(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C37H46F6N2O6/c1-3-10-25-21-28(35(48,36(38,39)40)37(41,42)43)22-26(14-13-24-11-6-5-7-12-24)31(25)51-18-9-8-17-45-32(46)34(4-2,44-33(45)47)27-15-16-29-30(23-27)50-20-19-49-29/h15-16,21-24,48H,3-14,17-20H2,1-2H3,(H,44,47)
InChIKeySHMKQSOPFPVFBI-UHFFFAOYSA-N
XLogP8.25
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.77
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-[2-(2-cyclohexylethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-propylphenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione?
The IUPAC name of 3-[4-[2-(2-cyclohexylethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-propylphenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione (CID 59235120) is 3-[4-[2-(2-cyclohexylethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-propylphenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[4-[2-(2-cyclohexylethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-propylphenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[4-[2-(2-cyclohexylethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-propylphenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC2CCCCC2)c1OCCCCN1C(=O)NC(CC)(c2ccc3c(c2)OCCO3)C1=O.
What is the InChIKey of 3-[4-[2-(2-cyclohexylethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-propylphenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione?
The InChIKey is SHMKQSOPFPVFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F6N2O6/c1-3-10-25-21-28(35(48,36(38,39)40)37(41,42)43)22-26(14-13-24-11-6-5-7-12-24)31(25)51-18-9-8-17-45-32(46)34(4-2,44-33(45)47)27-15-16-29-30(23-27)50-20-19-49-29/h15-16,21-24,48H,3-14,17-20H2,1-2H3,(H,44,47).
What are the key properties of 3-[4-[2-(2-cyclohexylethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-propylphenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione?
3-[4-[2-(2-cyclohexylethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-propylphenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione has a molecular weight of 728.77 g/mol, XLogP of 8.25, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-cyclohexylethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-propylphenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione is sourced from PubChem (CID 59235120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).