3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione

C27H30F6N2O5 — CID 24986298

IUPAC3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccccc2OC)C1=O
InChIInChI=1S/C27H30F6N2O5/c1-4-9-17-16-18(25(38,26(28,29)30)27(31,32)33)12-13-20(17)40-15-8-7-14-35-22(36)24(2,34-23(35)37)19-10-5-6-11-21(19)39-3/h5-6,10-13,16,38H,4,7-9,14-15H2,1-3H3,(H,34,37)
InChIKeyBBPQPDJLJSYDRC-UHFFFAOYSA-N
MW576.53 g/mol
LogP5.59
Rot. Bonds11

About 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione

3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione (PubChem CID 24986298) has the molecular formula C27H30F6N2O5 and a molecular weight of 576.53 g/mol. Its IUPAC name is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione
PubChem CID24986298
Molecular FormulaC27H30F6N2O5
Molecular Weight576.53 g/mol
Exact Mass576.21
IUPAC Name3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccccc2OC)C1=O
InChIInChI=1S/C27H30F6N2O5/c1-4-9-17-16-18(25(38,26(28,29)30)27(31,32)33)12-13-20(17)40-15-8-7-14-35-22(36)24(2,34-23(35)37)19-10-5-6-11-21(19)39-3/h5-6,10-13,16,38H,4,7-9,14-15H2,1-3H3,(H,34,37)
InChIKeyBBPQPDJLJSYDRC-UHFFFAOYSA-N
XLogP5.59
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.53
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione (CID 24986298) is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccccc2OC)C1=O.
What is the InChIKey of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
The InChIKey is BBPQPDJLJSYDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N2O5/c1-4-9-17-16-18(25(38,26(28,29)30)27(31,32)33)12-13-20(17)40-15-8-7-14-35-22(36)24(2,34-23(35)37)19-10-5-6-11-21(19)39-3/h5-6,10-13,16,38H,4,7-9,14-15H2,1-3H3,(H,34,37).
What are the key properties of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione has a molecular weight of 576.53 g/mol, XLogP of 5.59, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-(2-methoxyphenyl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 24986298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).