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

C27H30F6N2O4 — CID 24991077

IUPAC3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(C)cc2)C1=O
InChIInChI=1S/C27H30F6N2O4/c1-4-7-18-16-20(25(38,26(28,29)30)27(31,32)33)12-13-21(18)39-15-6-5-14-35-22(36)24(3,34-23(35)37)19-10-8-17(2)9-11-19/h8-13,16,38H,4-7,14-15H2,1-3H3,(H,34,37)
InChIKeyNYDAVMSZHKTMQJ-UHFFFAOYSA-N
MW560.54 g/mol
LogP5.89
Rot. Bonds10

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

3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione (PubChem CID 24991077) has the molecular formula C27H30F6N2O4 and a molecular weight of 560.54 g/mol. Its IUPAC name is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
PubChem CID24991077
Molecular FormulaC27H30F6N2O4
Molecular Weight560.54 g/mol
Exact Mass560.21
IUPAC Name3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(C)cc2)C1=O
InChIInChI=1S/C27H30F6N2O4/c1-4-7-18-16-20(25(38,26(28,29)30)27(31,32)33)12-13-21(18)39-15-6-5-14-35-22(36)24(3,34-23(35)37)19-10-8-17(2)9-11-19/h8-13,16,38H,4-7,14-15H2,1-3H3,(H,34,37)
InChIKeyNYDAVMSZHKTMQJ-UHFFFAOYSA-N
XLogP5.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.54
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-5-(4-methylphenyl)imidazolidine-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-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione (CID 24991077) is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-(4-methylphenyl)imidazolidine-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-methyl-5-(4-methylphenyl)imidazolidine-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-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(C)cc2)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-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione?
The InChIKey is NYDAVMSZHKTMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N2O4/c1-4-7-18-16-20(25(38,26(28,29)30)27(31,32)33)12-13-21(18)39-15-6-5-14-35-22(36)24(3,34-23(35)37)19-10-8-17(2)9-11-19/h8-13,16,38H,4-7,14-15H2,1-3H3,(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-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione?
3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione has a molecular weight of 560.54 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 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-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 24991077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).