3-[(E)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-enyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione

C32H38F6N2O5 — CID 87123143

IUPAC3-[(E)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-enyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OC/C=C/CN1C(=O)NC(C)(c2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C32H38F6N2O5/c1-6-10-21-18-24(30(43,31(33,34)35)32(36,37)38)19-22(11-7-2)26(21)44-17-9-8-16-40-27(41)29(5,39-28(40)42)23-12-14-25(15-13-23)45-20(3)4/h8-9,12-15,18-20,43H,6-7,10-11,16-17H2,1-5H3,(H,39,42)/b9-8+
InChIKeySBBYIMLVDJCKGK-CMDGGOBGSA-N
MW644.65 g/mol
LogP7.09
Rot. Bonds13

About 3-[(E)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-enyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione

3-[(E)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-enyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione (PubChem CID 87123143) has the molecular formula C32H38F6N2O5 and a molecular weight of 644.65 g/mol. Its IUPAC name is 3-[(E)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-enyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(E)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-enyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione
PubChem CID87123143
Molecular FormulaC32H38F6N2O5
Molecular Weight644.65 g/mol
Exact Mass644.27
IUPAC Name3-[(E)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-enyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OC/C=C/CN1C(=O)NC(C)(c2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C32H38F6N2O5/c1-6-10-21-18-24(30(43,31(33,34)35)32(36,37)38)19-22(11-7-2)26(21)44-17-9-8-16-40-27(41)29(5,39-28(40)42)23-12-14-25(15-13-23)45-20(3)4/h8-9,12-15,18-20,43H,6-7,10-11,16-17H2,1-5H3,(H,39,42)/b9-8+
InChIKeySBBYIMLVDJCKGK-CMDGGOBGSA-N
XLogP7.09
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.65
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(E)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-enyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-enyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[(E)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-enyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione (CID 87123143) is 3-[(E)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-enyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[(E)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-enyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[(E)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-enyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OC/C=C/CN1C(=O)NC(C)(c2ccc(OC(C)C)cc2)C1=O.
What is the InChIKey of 3-[(E)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-enyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione?
The InChIKey is SBBYIMLVDJCKGK-CMDGGOBGSA-N. The full InChI is InChI=1S/C32H38F6N2O5/c1-6-10-21-18-24(30(43,31(33,34)35)32(36,37)38)19-22(11-7-2)26(21)44-17-9-8-16-40-27(41)29(5,39-28(40)42)23-12-14-25(15-13-23)45-20(3)4/h8-9,12-15,18-20,43H,6-7,10-11,16-17H2,1-5H3,(H,39,42)/b9-8+.
What are the key properties of 3-[(E)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-enyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione?
3-[(E)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-enyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione has a molecular weight of 644.65 g/mol, XLogP of 7.09, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]but-2-enyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 87123143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).