2-[3-[4-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-2-heptoxyphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

C37H43FO9 — CID 134246126

About 2-[3-[4-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-2-heptoxyphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

2-[3-[4-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-2-heptoxyphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134246126) has the molecular formula C37H43FO9 and a molecular weight of 650.74 g/mol. Its IUPAC name is 2-[3-[4-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-2-heptoxyphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: 2-[3-[4-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-2-heptoxyphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 134246126
• Molecular Formula: C37H43FO9
• Molecular Weight: 650.74 g/mol
• Exact Mass: 650.29
• IUPAC Name: 2-[3-[4-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-2-heptoxyphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(CO)C(=O)OCCOc1cc(F)cc(-c2ccc(-c3cccc(OCCOC(=O)C(=C)CO)c3)c(OCCCCCCC)c2)c1
• InChI: InChI=1S/C37H43FO9/c1-4-5-6-7-8-14-45-35-22-28(30-19-31(38)23-33(21-30)44-16-18-47-37(42)27(3)25-40)12-13-34(35)29-10-9-11-32(20-29)43-15-17-46-36(41)26(2)24-39/h9-13,19-23,39-40H,2-8,14-18,24-25H2,1H3
• InChIKey: MZYXWANGJGDHEM-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.74
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-2-heptoxyphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of 2-[3-[4-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-2-heptoxyphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (CID 134246126) is 2-[3-[4-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-2-heptoxyphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

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

The canonical SMILES for 2-[3-[4-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-2-heptoxyphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCOc1cc(F)cc(-c2ccc(-c3cccc(OCCOC(=O)C(=C)CO)c3)c(OCCCCCCC)c2)c1.

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

The InChIKey is MZYXWANGJGDHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FO9/c1-4-5-6-7-8-14-45-35-22-28(30-19-31(38)23-33(21-30)44-16-18-47-37(42)27(3)25-40)12-13-34(35)29-10-9-11-32(20-29)43-15-17-46-36(41)26(2)24-39/h9-13,19-23,39-40H,2-8,14-18,24-25H2,1H3.

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

2-[3-[4-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-2-heptoxyphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 650.74 g/mol, XLogP of 6.45, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-2-heptoxyphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134246126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).