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

C33H43FO8 — CID 134246307

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

2-[3-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-nonylphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134246307) has the molecular formula C33H43FO8 and a molecular weight of 586.70 g/mol. Its IUPAC name is 2-[3-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-nonylphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: 2-[3-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-nonylphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 134246307
• Molecular Formula: C33H43FO8
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.29
• IUPAC Name: 2-[3-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-nonylphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(CO)C(=O)OCCOc1cccc(-c2cc(OCCOC(=O)C(=C)CO)cc(F)c2CCCCCCCCC)c1
• InChI: InChI=1S/C33H43FO8/c1-4-5-6-7-8-9-10-14-29-30(20-28(21-31(29)34)40-16-18-42-33(38)25(3)23-36)26-12-11-13-27(19-26)39-15-17-41-32(37)24(2)22-35/h11-13,19-21,35-36H,2-10,14-18,22-23H2,1H3
• InChIKey: CZBXWNINDFIDDZ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	5.73
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-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-nonylphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of 2-[3-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-nonylphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (CID 134246307) is 2-[3-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-nonylphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

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

The canonical SMILES for 2-[3-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-nonylphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCOc1cccc(-c2cc(OCCOC(=O)C(=C)CO)cc(F)c2CCCCCCCCC)c1.

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

The InChIKey is CZBXWNINDFIDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FO8/c1-4-5-6-7-8-9-10-14-29-30(20-28(21-31(29)34)40-16-18-42-33(38)25(3)23-36)26-12-11-13-27(19-26)39-15-17-41-32(37)24(2)22-35/h11-13,19-21,35-36H,2-10,14-18,22-23H2,1H3.

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

2-[3-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-nonylphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 586.70 g/mol, XLogP of 5.73, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-nonylphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134246307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).