5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione

C28H30F6N2O6 — CID 59235054

IUPAC5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(CC)(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C28H30F6N2O6/c1-3-7-17-14-19(26(39,27(29,30)31)28(32,33)34)9-10-20(17)40-13-6-5-12-36-23(37)25(4-2,35-24(36)38)18-8-11-21-22(15-18)42-16-41-21/h8-11,14-15,39H,3-7,12-13,16H2,1-2H3,(H,35,38)
InChIKeyANGMNRLPRMARHS-UHFFFAOYSA-N
MW604.54 g/mol
LogP5.70
Rot. Bonds11

About 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione

5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione (PubChem CID 59235054) has the molecular formula C28H30F6N2O6 and a molecular weight of 604.54 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione
PubChem CID59235054
Molecular FormulaC28H30F6N2O6
Molecular Weight604.54 g/mol
Exact Mass604.20
IUPAC Name5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(CC)(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C28H30F6N2O6/c1-3-7-17-14-19(26(39,27(29,30)31)28(32,33)34)9-10-20(17)40-13-6-5-12-36-23(37)25(4-2,35-24(36)38)18-8-11-21-22(15-18)42-16-41-21/h8-11,14-15,39H,3-7,12-13,16H2,1-2H3,(H,35,38)
InChIKeyANGMNRLPRMARHS-UHFFFAOYSA-N
XLogP5.70
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.54
LogP ≤ 55.70
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-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione (CID 59235054) is 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(CC)(c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione?
The InChIKey is ANGMNRLPRMARHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F6N2O6/c1-3-7-17-14-19(26(39,27(29,30)31)28(32,33)34)9-10-20(17)40-13-6-5-12-36-23(37)25(4-2,35-24(36)38)18-8-11-21-22(15-18)42-16-41-21/h8-11,14-15,39H,3-7,12-13,16H2,1-2H3,(H,35,38).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione?
5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione has a molecular weight of 604.54 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione is sourced from PubChem (CID 59235054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).