[2-[[2-fluoro-4-(4-pentylphenyl)phenoxy]methyl]-3-(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate

C33H43FO7 — CID 147778475

About [2-[[2-fluoro-4-(4-pentylphenyl)phenoxy]methyl]-3-(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate

[2-[[2-fluoro-4-(4-pentylphenyl)phenoxy]methyl]-3-(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate (PubChem CID 147778475) has the molecular formula C33H43FO7 and a molecular weight of 570.70 g/mol. Its IUPAC name is [2-[[2-fluoro-4-(4-pentylphenyl)phenoxy]methyl]-3-(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate.

Molecular Properties

• Compound Name: [2-[[2-fluoro-4-(4-pentylphenyl)phenoxy]methyl]-3-(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
• PubChem CID: 147778475
• Molecular Formula: C33H43FO7
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.30
• IUPAC Name: [2-[[2-fluoro-4-(4-pentylphenyl)phenoxy]methyl]-3-(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
• SMILES: C=C(C(=O)OCC(COC(=O)C(=C)C(C)(C)O)COc1ccc(-c2ccc(CCCCC)cc2)cc1F)C(C)(C)O
• InChI: InChI=1S/C33H43FO7/c1-8-9-10-11-24-12-14-26(15-13-24)27-16-17-29(28(34)18-27)39-19-25(20-40-30(35)22(2)32(4,5)37)21-41-31(36)23(3)33(6,7)38/h12-18,25,37-38H,2-3,8-11,19-21H2,1,4-7H3
• InChIKey: HHHSCRYTUPMBQP-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-fluoro-4-(4-pentylphenyl)phenoxy]methyl]-3-(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?

The IUPAC name of [2-[[2-fluoro-4-(4-pentylphenyl)phenoxy]methyl]-3-(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate (CID 147778475) is [2-[[2-fluoro-4-(4-pentylphenyl)phenoxy]methyl]-3-(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate.

What is the SMILES notation for [2-[[2-fluoro-4-(4-pentylphenyl)phenoxy]methyl]-3-(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?

The canonical SMILES for [2-[[2-fluoro-4-(4-pentylphenyl)phenoxy]methyl]-3-(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate is C=C(C(=O)OCC(COC(=O)C(=C)C(C)(C)O)COc1ccc(-c2ccc(CCCCC)cc2)cc1F)C(C)(C)O.

What is the InChIKey of [2-[[2-fluoro-4-(4-pentylphenyl)phenoxy]methyl]-3-(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?

The InChIKey is HHHSCRYTUPMBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FO7/c1-8-9-10-11-24-12-14-26(15-13-24)27-16-17-29(28(34)18-27)39-19-25(20-40-30(35)22(2)32(4,5)37)21-41-31(36)23(3)33(6,7)38/h12-18,25,37-38H,2-3,8-11,19-21H2,1,4-7H3.

What are the key properties of [2-[[2-fluoro-4-(4-pentylphenyl)phenoxy]methyl]-3-(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?

[2-[[2-fluoro-4-(4-pentylphenyl)phenoxy]methyl]-3-(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate has a molecular weight of 570.70 g/mol, XLogP of 5.96, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-fluoro-4-(4-pentylphenyl)phenoxy]methyl]-3-(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate is sourced from PubChem (CID 147778475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).