5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)-6-propylphenoxy]butyl]-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)imidazolidine-2,4-dione

C37H42F6N2O6 — CID 140546546

IUPAC5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)-6-propylphenoxy]butyl]-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCc2ccccc2)c1OCCCCN1C(=O)NC(CC)(C2C=CC3=C(C2)OCCO3)C1=O
InChIInChI=1S/C37H42F6N2O6/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/h5-7,11-12,15-16,21-22,27,48H,3-4,8-10,13-14,17-20,23H2,1-2H3,(H,44,47)
InChIKeyOGNHZNFZANKXKA-UHFFFAOYSA-N
MW724.74 g/mol
LogP7.43
Rot. Bonds14

About 5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)-6-propylphenoxy]butyl]-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)imidazolidine-2,4-dione

5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)-6-propylphenoxy]butyl]-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)imidazolidine-2,4-dione (PubChem CID 140546546) has the molecular formula C37H42F6N2O6 and a molecular weight of 724.74 g/mol. Its IUPAC name is 5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)-6-propylphenoxy]butyl]-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)-6-propylphenoxy]butyl]-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)imidazolidine-2,4-dione
PubChem CID140546546
Molecular FormulaC37H42F6N2O6
Molecular Weight724.74 g/mol
Exact Mass724.29
IUPAC Name5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)-6-propylphenoxy]butyl]-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCc2ccccc2)c1OCCCCN1C(=O)NC(CC)(C2C=CC3=C(C2)OCCO3)C1=O
InChIInChI=1S/C37H42F6N2O6/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/h5-7,11-12,15-16,21-22,27,48H,3-4,8-10,13-14,17-20,23H2,1-2H3,(H,44,47)
InChIKeyOGNHZNFZANKXKA-UHFFFAOYSA-N
XLogP7.43
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.74
LogP ≤ 57.43
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 5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)-6-propylphenoxy]butyl]-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)imidazolidine-2,4-dione?
The IUPAC name of 5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)-6-propylphenoxy]butyl]-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)imidazolidine-2,4-dione (CID 140546546) is 5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)-6-propylphenoxy]butyl]-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)-6-propylphenoxy]butyl]-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)imidazolidine-2,4-dione?
The canonical SMILES for 5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)-6-propylphenoxy]butyl]-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)imidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCc2ccccc2)c1OCCCCN1C(=O)NC(CC)(C2C=CC3=C(C2)OCCO3)C1=O.
What is the InChIKey of 5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)-6-propylphenoxy]butyl]-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)imidazolidine-2,4-dione?
The InChIKey is OGNHZNFZANKXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F6N2O6/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/h5-7,11-12,15-16,21-22,27,48H,3-4,8-10,13-14,17-20,23H2,1-2H3,(H,44,47).
What are the key properties of 5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)-6-propylphenoxy]butyl]-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)imidazolidine-2,4-dione?
5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)-6-propylphenoxy]butyl]-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)imidazolidine-2,4-dione has a molecular weight of 724.74 g/mol, XLogP of 7.43, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)-6-propylphenoxy]butyl]-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)imidazolidine-2,4-dione is sourced from PubChem (CID 140546546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).