[7-[1,3-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate

C55H62F2O9S2 — CID 153454738

About [7-[1,3-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate

[7-[1,3-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate (PubChem CID 153454738) has the molecular formula C55H62F2O9S2 and a molecular weight of 969.22 g/mol. Its IUPAC name is [7-[1,3-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate.

Molecular Properties

• Compound Name: [7-[1,3-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate
• PubChem CID: 153454738
• Molecular Formula: C55H62F2O9S2
• Molecular Weight: 969.22 g/mol
• Exact Mass: 968.38
• IUPAC Name: [7-[1,3-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate
• SMILES: C=CC(=O)OCCCC(F)(F)CCCOC(COc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1)COc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1
• InChI: InChI=1S/C55H62F2O9S2/c1-6-9-11-15-37-17-23-44(48(29-37)61-4)46-31-39-19-21-41(33-50(39)67-53(46)59)65-35-43(63-27-13-25-55(56,57)26-14-28-64-52(58)8-3)36-66-42-22-20-40-32-47(54(60)68-51(40)34-42)45-24-18-38(16-12-10-7-2)30-49(45)62-5/h8,17-24,29-34,43H,3,6-7,9-16,25-28,35-36H2,1-2,4-5H3
• InChIKey: SPVOPIBOPYCODA-UHFFFAOYSA-N
• XLogP: 13.42
• TPSA: 106.59 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.22
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 [7-[1,3-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate?

The IUPAC name of [7-[1,3-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate (CID 153454738) is [7-[1,3-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate.

What is the SMILES notation for [7-[1,3-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate?

The canonical SMILES for [7-[1,3-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate is C=CC(=O)OCCCC(F)(F)CCCOC(COc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1)COc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1.

What is the InChIKey of [7-[1,3-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate?

The InChIKey is SPVOPIBOPYCODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62F2O9S2/c1-6-9-11-15-37-17-23-44(48(29-37)61-4)46-31-39-19-21-41(33-50(39)67-53(46)59)65-35-43(63-27-13-25-55(56,57)26-14-28-64-52(58)8-3)36-66-42-22-20-40-32-47(54(60)68-51(40)34-42)45-24-18-38(16-12-10-7-2)30-49(45)62-5/h8,17-24,29-34,43H,3,6-7,9-16,25-28,35-36H2,1-2,4-5H3.

What are the key properties of [7-[1,3-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate?

[7-[1,3-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate has a molecular weight of 969.22 g/mol, XLogP of 13.42, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[1,3-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate is sourced from PubChem (CID 153454738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).