3-[2-fluoro-4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate

C29H24F2O7S — CID 155241468

About 3-[2-fluoro-4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate

3-[2-fluoro-4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 155241468) has the molecular formula C29H24F2O7S and a molecular weight of 554.57 g/mol. Its IUPAC name is 3-[2-fluoro-4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: 3-[2-fluoro-4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 155241468
• Molecular Formula: C29H24F2O7S
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.12
• IUPAC Name: 3-[2-fluoro-4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(F)C(=O)Oc1ccc(SC(=O)c2ccc(-c3ccc(OCCCOC(=O)C(=C)CO)c(F)c3)cc2)cc1
• InChI: InChI=1S/C29H24F2O7S/c1-18(17-32)27(33)37-15-3-14-36-26-13-8-22(16-25(26)31)20-4-6-21(7-5-20)29(35)39-24-11-9-23(10-12-24)38-28(34)19(2)30/h4-13,16,32H,1-3,14-15,17H2
• InChIKey: QNGNPBGAFFBCOR-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of 3-[2-fluoro-4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate (CID 155241468) is 3-[2-fluoro-4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for 3-[2-fluoro-4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for 3-[2-fluoro-4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate is C=C(F)C(=O)Oc1ccc(SC(=O)c2ccc(-c3ccc(OCCCOC(=O)C(=C)CO)c(F)c3)cc2)cc1.

What is the InChIKey of 3-[2-fluoro-4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is QNGNPBGAFFBCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2O7S/c1-18(17-32)27(33)37-15-3-14-36-26-13-8-22(16-25(26)31)20-4-6-21(7-5-20)29(35)39-24-11-9-23(10-12-24)38-28(34)19(2)30/h4-13,16,32H,1-3,14-15,17H2.

What are the key properties of 3-[2-fluoro-4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate?

3-[2-fluoro-4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 554.57 g/mol, XLogP of 5.67, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 155241468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).