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

C32H40F6N2O6 — CID 140546534

IUPAC5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]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(CCC)c1OCCCCN1C(=O)NC(CC)(C2C=CC3=C(C2)OCCO3)C1=O
InChIInChI=1S/C32H40F6N2O6/c1-4-9-20-17-23(30(43,31(33,34)35)32(36,37)38)18-21(10-5-2)26(20)46-14-8-7-13-40-27(41)29(6-3,39-28(40)42)22-11-12-24-25(19-22)45-16-15-44-24/h11-12,17-18,22,43H,4-10,13-16,19H2,1-3H3,(H,39,42)
InChIKeyVAWGDETYSHHGQU-UHFFFAOYSA-N
MW662.67 g/mol
LogP6.60
Rot. Bonds13

About 5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]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)-2,6-dipropylphenoxy]butyl]-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)imidazolidine-2,4-dione (PubChem CID 140546534) has the molecular formula C32H40F6N2O6 and a molecular weight of 662.67 g/mol. Its IUPAC name is 5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]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)-2,6-dipropylphenoxy]butyl]-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)imidazolidine-2,4-dione
PubChem CID140546534
Molecular FormulaC32H40F6N2O6
Molecular Weight662.67 g/mol
Exact Mass662.28
IUPAC Name5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]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(CCC)c1OCCCCN1C(=O)NC(CC)(C2C=CC3=C(C2)OCCO3)C1=O
InChIInChI=1S/C32H40F6N2O6/c1-4-9-20-17-23(30(43,31(33,34)35)32(36,37)38)18-21(10-5-2)26(20)46-14-8-7-13-40-27(41)29(6-3,39-28(40)42)22-11-12-24-25(19-22)45-16-15-44-24/h11-12,17-18,22,43H,4-10,13-16,19H2,1-3H3,(H,39,42)
InChIKeyVAWGDETYSHHGQU-UHFFFAOYSA-N
XLogP6.60
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.67
LogP ≤ 56.60
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'}

Analyze 5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)imidazolidine-2,4-dione with MolForge

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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)-2,6-dipropylphenoxy]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)-2,6-dipropylphenoxy]butyl]-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)imidazolidine-2,4-dione (CID 140546534) is 5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]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)-2,6-dipropylphenoxy]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)-2,6-dipropylphenoxy]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(CCC)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)-2,6-dipropylphenoxy]butyl]-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)imidazolidine-2,4-dione?
The InChIKey is VAWGDETYSHHGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F6N2O6/c1-4-9-20-17-23(30(43,31(33,34)35)32(36,37)38)18-21(10-5-2)26(20)46-14-8-7-13-40-27(41)29(6-3,39-28(40)42)22-11-12-24-25(19-22)45-16-15-44-24/h11-12,17-18,22,43H,4-10,13-16,19H2,1-3H3,(H,39,42).
What are the key properties of 5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]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)-2,6-dipropylphenoxy]butyl]-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)imidazolidine-2,4-dione has a molecular weight of 662.67 g/mol, XLogP of 6.60, 13 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)-2,6-dipropylphenoxy]butyl]-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)imidazolidine-2,4-dione is sourced from PubChem (CID 140546534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).