2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid

C81H94O13 — CID 87221949

About 2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid

2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid (PubChem CID 87221949) has the molecular formula C81H94O13 and a molecular weight of 1275.63 g/mol. Its IUPAC name is 2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid
• PubChem CID: 87221949
• Molecular Formula: C81H94O13
• Molecular Weight: 1275.63 g/mol
• Exact Mass: 1274.67
• IUPAC Name: 2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid
• SMILES: Cc1cc(Cc2ccc(OCC(=O)O)c(C(c3cc(C4CCCCC4)c(O)cc3C)c3cc(C4CCCCC4)c(O)cc3C)c2)c(OCC(=O)O)c(Cc2ccc(OCC(=O)O)c(C(c3cc(C4CCCCC4)c(O)cc3C)c3cc(C4CCCCC4)c(O)cc3C)c2)c1
• InChI: InChI=1S/C81H94O13/c1-47-30-58(36-52-26-28-74(92-44-76(86)87)68(38-52)79(60-40-64(70(82)32-48(60)2)54-18-10-6-11-19-54)61-41-65(71(83)33-49(61)3)55-20-12-7-13-21-55)81(94-46-78(90)91)59(31-47)37-53-27-29-75(93-45-77(88)89)69(39-53)80(62-42-66(72(84)34-50(62)4)56-22-14-8-15-23-56)63-43-67(73(85)35-51(63)5)57-24-16-9-17-25-57/h26-35,38-43,54-57,79-80,82-85H,6-25,36-37,44-46H2,1-5H3,(H,86,87)(H,88,89)(H,90,91)
• InChIKey: XCFYQLPXUMCUBZ-UHFFFAOYSA-N
• XLogP: 18.17
• TPSA: 220.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1275.63
LogP ≤ 5	18.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid (CID 87221949) is 2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid is Cc1cc(Cc2ccc(OCC(=O)O)c(C(c3cc(C4CCCCC4)c(O)cc3C)c3cc(C4CCCCC4)c(O)cc3C)c2)c(OCC(=O)O)c(Cc2ccc(OCC(=O)O)c(C(c3cc(C4CCCCC4)c(O)cc3C)c3cc(C4CCCCC4)c(O)cc3C)c2)c1.

What is the InChIKey of 2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid?

The InChIKey is XCFYQLPXUMCUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H94O13/c1-47-30-58(36-52-26-28-74(92-44-76(86)87)68(38-52)79(60-40-64(70(82)32-48(60)2)54-18-10-6-11-19-54)61-41-65(71(83)33-49(61)3)55-20-12-7-13-21-55)81(94-46-78(90)91)59(31-47)37-53-27-29-75(93-45-77(88)89)69(39-53)80(62-42-66(72(84)34-50(62)4)56-22-14-8-15-23-56)63-43-67(73(85)35-51(63)5)57-24-16-9-17-25-57/h26-35,38-43,54-57,79-80,82-85H,6-25,36-37,44-46H2,1-5H3,(H,86,87)(H,88,89)(H,90,91).

What are the key properties of 2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid?

2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid has a molecular weight of 1275.63 g/mol, XLogP of 18.17, 23 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 87221949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).