methyl 3-[2-[2-[3-[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[2,4-dihydroxy-5-[2-(4-methoxycarbonylphenoxy)acetyl]phenyl]methoxy]-2-hydroxyphenyl]propoxy]-5-[[2-[2-(3,5-difluorophenoxy)acetyl]-5-hydroxy-4-propylphenoxy]methyl]-4-hydroxyphenyl]-2-oxoethoxy]benzoate

C68H58F4O20 — CID 123749705

About methyl 3-[2-[2-[3-[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[2,4-dihydroxy-5-[2-(4-methoxycarbonylphenoxy)acetyl]phenyl]methoxy]-2-hydroxyphenyl]propoxy]-5-[[2-[2-(3,5-difluorophenoxy)acetyl]-5-hydroxy-4-propylphenoxy]methyl]-4-hydroxyphenyl]-2-oxoethoxy]benzoate

methyl 3-[2-[2-[3-[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[2,4-dihydroxy-5-[2-(4-methoxycarbonylphenoxy)acetyl]phenyl]methoxy]-2-hydroxyphenyl]propoxy]-5-[[2-[2-(3,5-difluorophenoxy)acetyl]-5-hydroxy-4-propylphenoxy]methyl]-4-hydroxyphenyl]-2-oxoethoxy]benzoate (PubChem CID 123749705) has the molecular formula C68H58F4O20 and a molecular weight of 1271.18 g/mol. Its IUPAC name is methyl 3-[2-[2-[3-[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[2,4-dihydroxy-5-[2-(4-methoxycarbonylphenoxy)acetyl]phenyl]methoxy]-2-hydroxyphenyl]propoxy]-5-[[2-[2-(3,5-difluorophenoxy)acetyl]-5-hydroxy-4-propylphenoxy]methyl]-4-hydroxyphenyl]-2-oxoethoxy]benzoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-[3-[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[2,4-dihydroxy-5-[2-(4-methoxycarbonylphenoxy)acetyl]phenyl]methoxy]-2-hydroxyphenyl]propoxy]-5-[[2-[2-(3,5-difluorophenoxy)acetyl]-5-hydroxy-4-propylphenoxy]methyl]-4-hydroxyphenyl]-2-oxoethoxy]benzoate
• PubChem CID: 123749705
• Molecular Formula: C68H58F4O20
• Molecular Weight: 1271.18 g/mol
• Exact Mass: 1270.35
• IUPAC Name: methyl 3-[2-[2-[3-[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[2,4-dihydroxy-5-[2-(4-methoxycarbonylphenoxy)acetyl]phenyl]methoxy]-2-hydroxyphenyl]propoxy]-5-[[2-[2-(3,5-difluorophenoxy)acetyl]-5-hydroxy-4-propylphenoxy]methyl]-4-hydroxyphenyl]-2-oxoethoxy]benzoate
• SMILES: CCCc1cc(C(=O)COc2cc(F)cc(F)c2)c(OCc2cc(C(=O)COc3cccc(C(=O)OC)c3)c(OCCCc3cc(C(=O)COc4ccc(F)c(F)c4)c(OCc4cc(C(=O)COc5ccc(C(=O)OC)cc5)c(O)cc4O)cc3O)cc2O)cc1O
• InChI: InChI=1S/C68H58F4O20/c1-4-7-38-19-50(63(81)36-90-48-24-43(69)23-44(70)25-48)65(28-56(38)74)92-32-42-22-52(62(80)34-88-46-10-5-8-40(18-46)68(83)85-3)64(30-58(42)76)86-17-6-9-39-20-51(61(79)35-89-47-15-16-53(71)54(72)26-47)66(29-57(39)75)91-31-41-21-49(59(77)27-55(41)73)60(78)33-87-45-13-11-37(12-14-45)67(82)84-2/h5,8,10-16,18-30,73-77H,4,6-7,9,17,31-36H2,1-3H3
• InChIKey: XCAMEVOVGBSPPZ-UHFFFAOYSA-N
• XLogP: 11.51
• TPSA: 286.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.18
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-[3-[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[2,4-dihydroxy-5-[2-(4-methoxycarbonylphenoxy)acetyl]phenyl]methoxy]-2-hydroxyphenyl]propoxy]-5-[[2-[2-(3,5-difluorophenoxy)acetyl]-5-hydroxy-4-propylphenoxy]methyl]-4-hydroxyphenyl]-2-oxoethoxy]benzoate?

The IUPAC name of methyl 3-[2-[2-[3-[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[2,4-dihydroxy-5-[2-(4-methoxycarbonylphenoxy)acetyl]phenyl]methoxy]-2-hydroxyphenyl]propoxy]-5-[[2-[2-(3,5-difluorophenoxy)acetyl]-5-hydroxy-4-propylphenoxy]methyl]-4-hydroxyphenyl]-2-oxoethoxy]benzoate (CID 123749705) is methyl 3-[2-[2-[3-[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[2,4-dihydroxy-5-[2-(4-methoxycarbonylphenoxy)acetyl]phenyl]methoxy]-2-hydroxyphenyl]propoxy]-5-[[2-[2-(3,5-difluorophenoxy)acetyl]-5-hydroxy-4-propylphenoxy]methyl]-4-hydroxyphenyl]-2-oxoethoxy]benzoate.

What is the SMILES notation for methyl 3-[2-[2-[3-[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[2,4-dihydroxy-5-[2-(4-methoxycarbonylphenoxy)acetyl]phenyl]methoxy]-2-hydroxyphenyl]propoxy]-5-[[2-[2-(3,5-difluorophenoxy)acetyl]-5-hydroxy-4-propylphenoxy]methyl]-4-hydroxyphenyl]-2-oxoethoxy]benzoate?

The canonical SMILES for methyl 3-[2-[2-[3-[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[2,4-dihydroxy-5-[2-(4-methoxycarbonylphenoxy)acetyl]phenyl]methoxy]-2-hydroxyphenyl]propoxy]-5-[[2-[2-(3,5-difluorophenoxy)acetyl]-5-hydroxy-4-propylphenoxy]methyl]-4-hydroxyphenyl]-2-oxoethoxy]benzoate is CCCc1cc(C(=O)COc2cc(F)cc(F)c2)c(OCc2cc(C(=O)COc3cccc(C(=O)OC)c3)c(OCCCc3cc(C(=O)COc4ccc(F)c(F)c4)c(OCc4cc(C(=O)COc5ccc(C(=O)OC)cc5)c(O)cc4O)cc3O)cc2O)cc1O.

What is the InChIKey of methyl 3-[2-[2-[3-[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[2,4-dihydroxy-5-[2-(4-methoxycarbonylphenoxy)acetyl]phenyl]methoxy]-2-hydroxyphenyl]propoxy]-5-[[2-[2-(3,5-difluorophenoxy)acetyl]-5-hydroxy-4-propylphenoxy]methyl]-4-hydroxyphenyl]-2-oxoethoxy]benzoate?

The InChIKey is XCAMEVOVGBSPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H58F4O20/c1-4-7-38-19-50(63(81)36-90-48-24-43(69)23-44(70)25-48)65(28-56(38)74)92-32-42-22-52(62(80)34-88-46-10-5-8-40(18-46)68(83)85-3)64(30-58(42)76)86-17-6-9-39-20-51(61(79)35-89-47-15-16-53(71)54(72)26-47)66(29-57(39)75)91-31-41-21-49(59(77)27-55(41)73)60(78)33-87-45-13-11-37(12-14-45)67(82)84-2/h5,8,10-16,18-30,73-77H,4,6-7,9,17,31-36H2,1-3H3.

What are the key properties of methyl 3-[2-[2-[3-[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[2,4-dihydroxy-5-[2-(4-methoxycarbonylphenoxy)acetyl]phenyl]methoxy]-2-hydroxyphenyl]propoxy]-5-[[2-[2-(3,5-difluorophenoxy)acetyl]-5-hydroxy-4-propylphenoxy]methyl]-4-hydroxyphenyl]-2-oxoethoxy]benzoate?

methyl 3-[2-[2-[3-[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[2,4-dihydroxy-5-[2-(4-methoxycarbonylphenoxy)acetyl]phenyl]methoxy]-2-hydroxyphenyl]propoxy]-5-[[2-[2-(3,5-difluorophenoxy)acetyl]-5-hydroxy-4-propylphenoxy]methyl]-4-hydroxyphenyl]-2-oxoethoxy]benzoate has a molecular weight of 1271.18 g/mol, XLogP of 11.51, 31 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-[3-[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[2,4-dihydroxy-5-[2-(4-methoxycarbonylphenoxy)acetyl]phenyl]methoxy]-2-hydroxyphenyl]propoxy]-5-[[2-[2-(3,5-difluorophenoxy)acetyl]-5-hydroxy-4-propylphenoxy]methyl]-4-hydroxyphenyl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 123749705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).