3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione

C27H30F6N2O5 — CID 59235048

About 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione

3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione (PubChem CID 59235048) 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-methylphenoxy]butyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione
• PubChem CID: 59235048
• Molecular Formula: C27H30F6N2O5
• Molecular Weight: 576.53 g/mol
• Exact Mass: 576.21
• IUPAC Name: 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione
• SMILES: Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(OC(C)C)cc2)C1=O
• InChI: InChI=1S/C27H30F6N2O5/c1-16(2)40-20-10-7-18(8-11-20)24(4)22(36)35(23(37)34-24)13-5-6-14-39-21-12-9-19(15-17(21)3)25(38,26(28,29)30)27(31,32)33/h7-12,15-16,38H,5-6,13-14H2,1-4H3,(H,34,37)
• InChIKey: NXYKFFVTIRQZDW-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.53
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione?

The IUPAC name of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione (CID 59235048) is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methyl-5-(4-propan-2-yloxyphenyl)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-methylphenoxy]butyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione?

The canonical SMILES for 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione is Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(OC(C)C)cc2)C1=O.

What is the InChIKey of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione?

The InChIKey is NXYKFFVTIRQZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N2O5/c1-16(2)40-20-10-7-18(8-11-20)24(4)22(36)35(23(37)34-24)13-5-6-14-39-21-12-9-19(15-17(21)3)25(38,26(28,29)30)27(31,32)33/h7-12,15-16,38H,5-6,13-14H2,1-4H3,(H,34,37).

What are the key properties of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione?

3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione has a molecular weight of 576.53 g/mol, XLogP of 5.72, 10 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-methylphenoxy]butyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 59235048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).