5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione;4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-phenylmethoxy-2-propylbenzene

C48H50F12N2O8 — CID 87123280

IUPAC5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione;4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-phenylmethoxy-2-propylbenzene
SMILESCCCc1cc(C(OC)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc3c(c2)OCO3)C1=O.CCCc1cc(C(OC)(C(F)(F)F)C(F)(F)F)ccc1OCc1ccccc1
InChIInChI=1S/C28H30F6N2O6.C20H20F6O2/c1-4-7-17-14-19(26(39-3,27(29,30)31)28(32,33)34)9-10-20(17)40-13-6-5-12-36-23(37)25(2,35-24(36)38)18-8-11-21-22(15-18)42-16-41-21;1-3-7-15-12-16(18(27-2,19(21,22)23)20(24,25)26)10-11-17(15)28-13-14-8-5-4-6-9-14/h8-11,14-15H,4-7,12-13,16H2,1-3H3,(H,35,38);4-6,8-12H,3,7,13H2,1-2H3
InChIKeyCPWVUPYKJADALS-UHFFFAOYSA-N
MW1010.91 g/mol
LogP12.14
Rot. Bonds18

About 5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione;4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-phenylmethoxy-2-propylbenzene

5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione;4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-phenylmethoxy-2-propylbenzene (PubChem CID 87123280) has the molecular formula C48H50F12N2O8 and a molecular weight of 1010.91 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione;4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-phenylmethoxy-2-propylbenzene.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione;4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-phenylmethoxy-2-propylbenzene
PubChem CID87123280
Molecular FormulaC48H50F12N2O8
Molecular Weight1010.91 g/mol
Exact Mass1010.34
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione;4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-phenylmethoxy-2-propylbenzene
SMILESCCCc1cc(C(OC)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc3c(c2)OCO3)C1=O.CCCc1cc(C(OC)(C(F)(F)F)C(F)(F)F)ccc1OCc1ccccc1
InChIInChI=1S/C28H30F6N2O6.C20H20F6O2/c1-4-7-17-14-19(26(39-3,27(29,30)31)28(32,33)34)9-10-20(17)40-13-6-5-12-36-23(37)25(2,35-24(36)38)18-8-11-21-22(15-18)42-16-41-21;1-3-7-15-12-16(18(27-2,19(21,22)23)20(24,25)26)10-11-17(15)28-13-14-8-5-4-6-9-14/h8-11,14-15H,4-7,12-13,16H2,1-3H3,(H,35,38);4-6,8-12H,3,7,13H2,1-2H3
InChIKeyCPWVUPYKJADALS-UHFFFAOYSA-N
XLogP12.14
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.91
LogP ≤ 512.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione;4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-phenylmethoxy-2-propylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione;4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-phenylmethoxy-2-propylbenzene?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione;4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-phenylmethoxy-2-propylbenzene (CID 87123280) is 5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione;4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-phenylmethoxy-2-propylbenzene.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione;4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-phenylmethoxy-2-propylbenzene?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione;4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-phenylmethoxy-2-propylbenzene is CCCc1cc(C(OC)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc3c(c2)OCO3)C1=O.CCCc1cc(C(OC)(C(F)(F)F)C(F)(F)F)ccc1OCc1ccccc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione;4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-phenylmethoxy-2-propylbenzene?
The InChIKey is CPWVUPYKJADALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F6N2O6.C20H20F6O2/c1-4-7-17-14-19(26(39-3,27(29,30)31)28(32,33)34)9-10-20(17)40-13-6-5-12-36-23(37)25(2,35-24(36)38)18-8-11-21-22(15-18)42-16-41-21;1-3-7-15-12-16(18(27-2,19(21,22)23)20(24,25)26)10-11-17(15)28-13-14-8-5-4-6-9-14/h8-11,14-15H,4-7,12-13,16H2,1-3H3,(H,35,38);4-6,8-12H,3,7,13H2,1-2H3.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione;4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-phenylmethoxy-2-propylbenzene?
5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione;4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-phenylmethoxy-2-propylbenzene has a molecular weight of 1010.91 g/mol, XLogP of 12.14, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione;4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-phenylmethoxy-2-propylbenzene is sourced from PubChem (CID 87123280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).