[7-[1,5-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate

C57H66F2O9S2 — CID 153454747

About [7-[1,5-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate

[7-[1,5-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate (PubChem CID 153454747) has the molecular formula C57H66F2O9S2 and a molecular weight of 997.28 g/mol. Its IUPAC name is [7-[1,5-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate.

Molecular Properties

• Compound Name: [7-[1,5-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate
• PubChem CID: 153454747
• Molecular Formula: C57H66F2O9S2
• Molecular Weight: 997.28 g/mol
• Exact Mass: 996.41
• IUPAC Name: [7-[1,5-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate
• SMILES: C=CC(=O)OCCCC(F)(F)CCCOC(CCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1)CCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1
• InChI: InChI=1S/C57H66F2O9S2/c1-6-9-11-15-39-17-23-46(50(33-39)63-4)48-35-41-19-21-44(37-52(41)69-55(48)61)66-31-25-43(65-29-13-27-57(58,59)28-14-30-68-54(60)8-3)26-32-67-45-22-20-42-36-49(56(62)70-53(42)38-45)47-24-18-40(16-12-10-7-2)34-51(47)64-5/h8,17-24,33-38,43H,3,6-7,9-16,25-32H2,1-2,4-5H3
• InChIKey: TTWZLAPONGQHCQ-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 106.59 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.28
LogP ≤ 5	14.20
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-[1,5-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate?

The IUPAC name of [7-[1,5-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate (CID 153454747) is [7-[1,5-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate.

What is the SMILES notation for [7-[1,5-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate?

The canonical SMILES for [7-[1,5-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate is C=CC(=O)OCCCC(F)(F)CCCOC(CCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1)CCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1.

What is the InChIKey of [7-[1,5-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate?

The InChIKey is TTWZLAPONGQHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H66F2O9S2/c1-6-9-11-15-39-17-23-46(50(33-39)63-4)48-35-41-19-21-44(37-52(41)69-55(48)61)66-31-25-43(65-29-13-27-57(58,59)28-14-30-68-54(60)8-3)26-32-67-45-22-20-42-36-49(56(62)70-53(42)38-45)47-24-18-40(16-12-10-7-2)34-51(47)64-5/h8,17-24,33-38,43H,3,6-7,9-16,25-32H2,1-2,4-5H3.

What are the key properties of [7-[1,5-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate?

[7-[1,5-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate has a molecular weight of 997.28 g/mol, XLogP of 14.20, 30 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[1,5-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate is sourced from PubChem (CID 153454747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).