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

C59H70F2O9S2 — CID 153454732

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

[7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate (PubChem CID 153454732) has the molecular formula C59H70F2O9S2 and a molecular weight of 1025.33 g/mol. Its IUPAC name is [7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate.

Molecular Properties

• Compound Name: [7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate
• PubChem CID: 153454732
• Molecular Formula: C59H70F2O9S2
• Molecular Weight: 1025.33 g/mol
• Exact Mass: 1024.44
• IUPAC Name: [7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate
• SMILES: C=CC(=O)OCCCC(F)(F)CCCOC(CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1
• InChI: InChI=1S/C59H70F2O9S2/c1-6-9-11-17-41-21-27-48(52(35-41)65-4)50-37-43-23-25-46(39-54(43)71-57(50)63)68-31-13-19-45(67-33-15-29-59(60,61)30-16-34-70-56(62)8-3)20-14-32-69-47-26-24-44-38-51(58(64)72-55(44)40-47)49-28-22-42(18-12-10-7-2)36-53(49)66-5/h8,21-28,35-40,45H,3,6-7,9-20,29-34H2,1-2,4-5H3
• InChIKey: MZPVYMDBUPEPIK-UHFFFAOYSA-N
• XLogP: 14.98
• TPSA: 106.59 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 32
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.33
LogP ≤ 5	14.98
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-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate?

The IUPAC name of [7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate (CID 153454732) is [7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate.

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

The canonical SMILES for [7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate is C=CC(=O)OCCCC(F)(F)CCCOC(CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1.

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

The InChIKey is MZPVYMDBUPEPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H70F2O9S2/c1-6-9-11-17-41-21-27-48(52(35-41)65-4)50-37-43-23-25-46(39-54(43)71-57(50)63)68-31-13-19-45(67-33-15-29-59(60,61)30-16-34-70-56(62)8-3)20-14-32-69-47-26-24-44-38-51(58(64)72-55(44)40-47)49-28-22-42(18-12-10-7-2)36-53(49)66-5/h8,21-28,35-40,45H,3,6-7,9-20,29-34H2,1-2,4-5H3.

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

[7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate has a molecular weight of 1025.33 g/mol, XLogP of 14.98, 32 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate is sourced from PubChem (CID 153454732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).