methyl 11-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate

C38H53F5O4S — CID 18544011

About methyl 11-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate

methyl 11-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate (PubChem CID 18544011) has the molecular formula C38H53F5O4S and a molecular weight of 700.89 g/mol. Its IUPAC name is methyl 11-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate.

Molecular Properties

• Compound Name: methyl 11-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate
• PubChem CID: 18544011
• Molecular Formula: C38H53F5O4S
• Molecular Weight: 700.89 g/mol
• Exact Mass: 700.36
• IUPAC Name: methyl 11-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate
• SMILES: COC(=O)C(CCCCCCCCCC1c2ccc(OC)cc2SCC1(C)c1ccc(OC)cc1)CCCCCCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C38H53F5O4S/c1-36(29-19-21-30(45-2)22-20-29)27-48-34-26-31(46-3)23-24-32(34)33(36)18-14-9-7-5-6-8-12-16-28(35(44)47-4)17-13-10-11-15-25-37(39,40)38(41,42)43/h19-24,26,28,33H,5-18,25,27H2,1-4H3
• InChIKey: XNXYLNKOOWWBGW-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 44.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.89
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 11-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate?

The IUPAC name of methyl 11-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate (CID 18544011) is methyl 11-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate.

What is the SMILES notation for methyl 11-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate?

The canonical SMILES for methyl 11-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate is COC(=O)C(CCCCCCCCCC1c2ccc(OC)cc2SCC1(C)c1ccc(OC)cc1)CCCCCCC(F)(F)C(F)(F)F.

What is the InChIKey of methyl 11-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate?

The InChIKey is XNXYLNKOOWWBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53F5O4S/c1-36(29-19-21-30(45-2)22-20-29)27-48-34-26-31(46-3)23-24-32(34)33(36)18-14-9-7-5-6-8-12-16-28(35(44)47-4)17-13-10-11-15-25-37(39,40)38(41,42)43/h19-24,26,28,33H,5-18,25,27H2,1-4H3.

What are the key properties of methyl 11-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate?

methyl 11-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate has a molecular weight of 700.89 g/mol, XLogP of 11.69, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 11-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate is sourced from PubChem (CID 18544011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).