2-[6-[2-ethyl-4-(3-hydroxypropyl)phenyl]-2-fluoro-3-[4-(3-formyloxypropyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate

C33H37FO6 — CID 146589549

About 2-[6-[2-ethyl-4-(3-hydroxypropyl)phenyl]-2-fluoro-3-[4-(3-formyloxypropyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate

2-[6-[2-ethyl-4-(3-hydroxypropyl)phenyl]-2-fluoro-3-[4-(3-formyloxypropyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 146589549) has the molecular formula C33H37FO6 and a molecular weight of 548.65 g/mol. Its IUPAC name is 2-[6-[2-ethyl-4-(3-hydroxypropyl)phenyl]-2-fluoro-3-[4-(3-formyloxypropyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[6-[2-ethyl-4-(3-hydroxypropyl)phenyl]-2-fluoro-3-[4-(3-formyloxypropyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 146589549
• Molecular Formula: C33H37FO6
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.26
• IUPAC Name: 2-[6-[2-ethyl-4-(3-hydroxypropyl)phenyl]-2-fluoro-3-[4-(3-formyloxypropyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1c(-c2ccc(CCCO)cc2CC)ccc(-c2ccc(CCCOC=O)cc2)c1F
• InChI: InChI=1S/C33H37FO6/c1-4-26-21-25(7-5-17-35)11-14-28(26)30-16-15-29(27-12-9-24(10-13-27)8-6-18-38-22-36)31(34)32(30)39-19-20-40-33(37)23(2)3/h9-16,21-22,35H,2,4-8,17-20H2,1,3H3
• InChIKey: ZUVQFUURQRPZAG-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[6-[2-ethyl-4-(3-hydroxypropyl)phenyl]-2-fluoro-3-[4-(3-formyloxypropyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[6-[2-ethyl-4-(3-hydroxypropyl)phenyl]-2-fluoro-3-[4-(3-formyloxypropyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate (CID 146589549) is 2-[6-[2-ethyl-4-(3-hydroxypropyl)phenyl]-2-fluoro-3-[4-(3-formyloxypropyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[6-[2-ethyl-4-(3-hydroxypropyl)phenyl]-2-fluoro-3-[4-(3-formyloxypropyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[6-[2-ethyl-4-(3-hydroxypropyl)phenyl]-2-fluoro-3-[4-(3-formyloxypropyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1c(-c2ccc(CCCO)cc2CC)ccc(-c2ccc(CCCOC=O)cc2)c1F.

What is the InChIKey of 2-[6-[2-ethyl-4-(3-hydroxypropyl)phenyl]-2-fluoro-3-[4-(3-formyloxypropyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is ZUVQFUURQRPZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FO6/c1-4-26-21-25(7-5-17-35)11-14-28(26)30-16-15-29(27-12-9-24(10-13-27)8-6-18-38-22-36)31(34)32(30)39-19-20-40-33(37)23(2)3/h9-16,21-22,35H,2,4-8,17-20H2,1,3H3.

What are the key properties of 2-[6-[2-ethyl-4-(3-hydroxypropyl)phenyl]-2-fluoro-3-[4-(3-formyloxypropyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

2-[6-[2-ethyl-4-(3-hydroxypropyl)phenyl]-2-fluoro-3-[4-(3-formyloxypropyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 548.65 g/mol, XLogP of 6.25, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-ethyl-4-(3-hydroxypropyl)phenyl]-2-fluoro-3-[4-(3-formyloxypropyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 146589549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).