2-[3-[4-[2-(3-fluoro-4-pentylphenyl)ethyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 3-hydroxy-2-methylpropanoate

C37H45FO8 — CID 134246035

About 2-[3-[4-[2-(3-fluoro-4-pentylphenyl)ethyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 3-hydroxy-2-methylpropanoate

2-[3-[4-[2-(3-fluoro-4-pentylphenyl)ethyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 3-hydroxy-2-methylpropanoate (PubChem CID 134246035) has the molecular formula C37H45FO8 and a molecular weight of 636.76 g/mol. Its IUPAC name is 2-[3-[4-[2-(3-fluoro-4-pentylphenyl)ethyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 3-hydroxy-2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[4-[2-(3-fluoro-4-pentylphenyl)ethyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 3-hydroxy-2-methylpropanoate
• PubChem CID: 134246035
• Molecular Formula: C37H45FO8
• Molecular Weight: 636.76 g/mol
• Exact Mass: 636.31
• IUPAC Name: 2-[3-[4-[2-(3-fluoro-4-pentylphenyl)ethyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 3-hydroxy-2-methylpropanoate
• SMILES: C=C(CO)C(=O)OCCOc1cc(OCCOC(=O)C(C)CO)cc(-c2ccc(CCc3ccc(CCCCC)c(F)c3)cc2)c1
• InChI: InChI=1S/C37H45FO8/c1-4-5-6-7-31-15-12-29(20-35(31)38)9-8-28-10-13-30(14-11-28)32-21-33(43-16-18-45-36(41)26(2)24-39)23-34(22-32)44-17-19-46-37(42)27(3)25-40/h10-15,20-23,27,39-40H,2,4-9,16-19,24-25H2,1,3H3
• InChIKey: BXJOVZJFCUOVNF-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.76
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[3-[4-[2-(3-fluoro-4-pentylphenyl)ethyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 3-hydroxy-2-methylpropanoate?

The IUPAC name of 2-[3-[4-[2-(3-fluoro-4-pentylphenyl)ethyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 3-hydroxy-2-methylpropanoate (CID 134246035) is 2-[3-[4-[2-(3-fluoro-4-pentylphenyl)ethyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 3-hydroxy-2-methylpropanoate.

What is the SMILES notation for 2-[3-[4-[2-(3-fluoro-4-pentylphenyl)ethyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 3-hydroxy-2-methylpropanoate?

The canonical SMILES for 2-[3-[4-[2-(3-fluoro-4-pentylphenyl)ethyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 3-hydroxy-2-methylpropanoate is C=C(CO)C(=O)OCCOc1cc(OCCOC(=O)C(C)CO)cc(-c2ccc(CCc3ccc(CCCCC)c(F)c3)cc2)c1.

What is the InChIKey of 2-[3-[4-[2-(3-fluoro-4-pentylphenyl)ethyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 3-hydroxy-2-methylpropanoate?

The InChIKey is BXJOVZJFCUOVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45FO8/c1-4-5-6-7-31-15-12-29(20-35(31)38)9-8-28-10-13-30(14-11-28)32-21-33(43-16-18-45-36(41)26(2)24-39)23-34(22-32)44-17-19-46-37(42)27(3)25-40/h10-15,20-23,27,39-40H,2,4-9,16-19,24-25H2,1,3H3.

What are the key properties of 2-[3-[4-[2-(3-fluoro-4-pentylphenyl)ethyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 3-hydroxy-2-methylpropanoate?

2-[3-[4-[2-(3-fluoro-4-pentylphenyl)ethyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 3-hydroxy-2-methylpropanoate has a molecular weight of 636.76 g/mol, XLogP of 6.03, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-(3-fluoro-4-pentylphenyl)ethyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 134246035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).