5-(3,4-dihydroxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione

C27H30F6N2O6 — CID 89151999

IUPAC5-(3,4-dihydroxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1OCCCCN1C(=O)NC(C)(c2ccc(O)c(O)c2)C1=O
InChIInChI=1S/C27H30F6N2O6/c1-4-7-16-13-18(25(40,26(28,29)30)27(31,32)33)12-15(2)21(16)41-11-6-5-10-35-22(38)24(3,34-23(35)39)17-8-9-19(36)20(37)14-17/h8-9,12-14,36-37,40H,4-7,10-11H2,1-3H3,(H,34,39)
InChIKeyYTPCBLDJURLBQB-UHFFFAOYSA-N
MW592.53 g/mol
LogP5.30
Rot. Bonds10

About 5-(3,4-dihydroxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione

5-(3,4-dihydroxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione (PubChem CID 89151999) has the molecular formula C27H30F6N2O6 and a molecular weight of 592.53 g/mol. Its IUPAC name is 5-(3,4-dihydroxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(3,4-dihydroxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione
PubChem CID89151999
Molecular FormulaC27H30F6N2O6
Molecular Weight592.53 g/mol
Exact Mass592.20
IUPAC Name5-(3,4-dihydroxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1OCCCCN1C(=O)NC(C)(c2ccc(O)c(O)c2)C1=O
InChIInChI=1S/C27H30F6N2O6/c1-4-7-16-13-18(25(40,26(28,29)30)27(31,32)33)12-15(2)21(16)41-11-6-5-10-35-22(38)24(3,34-23(35)39)17-8-9-19(36)20(37)14-17/h8-9,12-14,36-37,40H,4-7,10-11H2,1-3H3,(H,34,39)
InChIKeyYTPCBLDJURLBQB-UHFFFAOYSA-N
XLogP5.30
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.53
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydroxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 5-(3,4-dihydroxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione (CID 89151999) is 5-(3,4-dihydroxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-(3,4-dihydroxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-(3,4-dihydroxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1OCCCCN1C(=O)NC(C)(c2ccc(O)c(O)c2)C1=O.
What is the InChIKey of 5-(3,4-dihydroxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is YTPCBLDJURLBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N2O6/c1-4-7-16-13-18(25(40,26(28,29)30)27(31,32)33)12-15(2)21(16)41-11-6-5-10-35-22(38)24(3,34-23(35)39)17-8-9-19(36)20(37)14-17/h8-9,12-14,36-37,40H,4-7,10-11H2,1-3H3,(H,34,39).
What are the key properties of 5-(3,4-dihydroxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione?
5-(3,4-dihydroxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 592.53 g/mol, XLogP of 5.30, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydroxyphenyl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 89151999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).