2-[1-[3-butoxy-4-[2-[3-fluoro-4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]ethoxy]ethyl prop-2-enoate

C29H39FO8 — CID 140552182

About 2-[1-[3-butoxy-4-[2-[3-fluoro-4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]ethoxy]ethyl prop-2-enoate

2-[1-[3-butoxy-4-[2-[3-fluoro-4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]ethoxy]ethyl prop-2-enoate (PubChem CID 140552182) has the molecular formula C29H39FO8 and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-[1-[3-butoxy-4-[2-[3-fluoro-4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]ethoxy]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[1-[3-butoxy-4-[2-[3-fluoro-4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]ethoxy]ethyl prop-2-enoate
• PubChem CID: 140552182
• Molecular Formula: C29H39FO8
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.26
• IUPAC Name: 2-[1-[3-butoxy-4-[2-[3-fluoro-4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]ethoxy]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCOC(C)c1ccc(OCCc2ccc(OCOCCOC)c(F)c2)c(OCCCC)c1
• InChI: InChI=1S/C29H39FO8/c1-5-7-13-35-28-20-24(22(3)34-17-18-37-29(31)6-2)9-11-27(28)36-14-12-23-8-10-26(25(30)19-23)38-21-33-16-15-32-4/h6,8-11,19-20,22H,2,5,7,12-18,21H2,1,3-4H3
• InChIKey: KLXUOTLPJVMBSB-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 81.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-butoxy-4-[2-[3-fluoro-4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]ethoxy]ethyl prop-2-enoate?

The IUPAC name of 2-[1-[3-butoxy-4-[2-[3-fluoro-4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]ethoxy]ethyl prop-2-enoate (CID 140552182) is 2-[1-[3-butoxy-4-[2-[3-fluoro-4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]ethoxy]ethyl prop-2-enoate.

What is the SMILES notation for 2-[1-[3-butoxy-4-[2-[3-fluoro-4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]ethoxy]ethyl prop-2-enoate?

The canonical SMILES for 2-[1-[3-butoxy-4-[2-[3-fluoro-4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]ethoxy]ethyl prop-2-enoate is C=CC(=O)OCCOC(C)c1ccc(OCCc2ccc(OCOCCOC)c(F)c2)c(OCCCC)c1.

What is the InChIKey of 2-[1-[3-butoxy-4-[2-[3-fluoro-4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]ethoxy]ethyl prop-2-enoate?

The InChIKey is KLXUOTLPJVMBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FO8/c1-5-7-13-35-28-20-24(22(3)34-17-18-37-29(31)6-2)9-11-27(28)36-14-12-23-8-10-26(25(30)19-23)38-21-33-16-15-32-4/h6,8-11,19-20,22H,2,5,7,12-18,21H2,1,3-4H3.

What are the key properties of 2-[1-[3-butoxy-4-[2-[3-fluoro-4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]ethoxy]ethyl prop-2-enoate?

2-[1-[3-butoxy-4-[2-[3-fluoro-4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]ethoxy]ethyl prop-2-enoate has a molecular weight of 534.62 g/mol, XLogP of 5.43, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-butoxy-4-[2-[3-fluoro-4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]ethoxy]ethyl prop-2-enoate is sourced from PubChem (CID 140552182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).