2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]-[4-[2-[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]propan-2-yl]phenyl]methyl]-3,6-dimethylphenoxy]acetic acid

C91H98O15 — CID 87529299

IUPAC2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]-[4-[2-[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]propan-2-yl]phenyl]methyl]-3,6-dimethylphenoxy]acetic acid
SMILESCc1cc(C(c2cc(C)c(O)cc2C)c2c(C)c(C(c3ccc(C(C)(C)c4cc(C)c(OCC(=O)O)c(C(c5cc(C)c(O)cc5C)c5cc(C)c(O)cc5C)c4C)cc3)c3cc(C)c(OCC(=O)O)c(C(c4cc(C)c(O)cc4C)c4cc(C)c(O)cc4C)c3C)cc(C)c2OCC(=O)O)c(C)cc1O
InChIInChI=1S/C91H98O15/c1-43-34-72(92)49(7)25-63(43)85(64-26-50(8)73(93)35-44(64)2)81-58(16)69(31-55(13)88(81)104-40-78(98)99)84(70-32-56(14)89(105-41-79(100)101)82(59(70)17)86(65-27-51(9)74(94)36-45(65)3)66-28-52(10)75(95)37-46(66)4)61-21-23-62(24-22-61)91(19,20)71-33-57(15)90(106-42-80(102)103)83(60(71)18)87(67-29-53(11)76(96)38-47(67)5)68-30-54(12)77(97)39-48(68)6/h21-39,84-87,92-97H,40-42H2,1-20H3,(H,98,99)(H,100,101)(H,102,103)
InChIKeyJYOZEOQCAVNWMC-UHFFFAOYSA-N
MW1431.77 g/mol
LogP18.91
Rot. Bonds23

About 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]-[4-[2-[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]propan-2-yl]phenyl]methyl]-3,6-dimethylphenoxy]acetic acid

2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]-[4-[2-[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]propan-2-yl]phenyl]methyl]-3,6-dimethylphenoxy]acetic acid (PubChem CID 87529299) has the molecular formula C91H98O15 and a molecular weight of 1431.77 g/mol. Its IUPAC name is 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]-[4-[2-[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]propan-2-yl]phenyl]methyl]-3,6-dimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]-[4-[2-[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]propan-2-yl]phenyl]methyl]-3,6-dimethylphenoxy]acetic acid
PubChem CID87529299
Molecular FormulaC91H98O15
Molecular Weight1431.77 g/mol
Exact Mass1430.69
IUPAC Name2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]-[4-[2-[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]propan-2-yl]phenyl]methyl]-3,6-dimethylphenoxy]acetic acid
SMILESCc1cc(C(c2cc(C)c(O)cc2C)c2c(C)c(C(c3ccc(C(C)(C)c4cc(C)c(OCC(=O)O)c(C(c5cc(C)c(O)cc5C)c5cc(C)c(O)cc5C)c4C)cc3)c3cc(C)c(OCC(=O)O)c(C(c4cc(C)c(O)cc4C)c4cc(C)c(O)cc4C)c3C)cc(C)c2OCC(=O)O)c(C)cc1O
InChIInChI=1S/C91H98O15/c1-43-34-72(92)49(7)25-63(43)85(64-26-50(8)73(93)35-44(64)2)81-58(16)69(31-55(13)88(81)104-40-78(98)99)84(70-32-56(14)89(105-41-79(100)101)82(59(70)17)86(65-27-51(9)74(94)36-45(65)3)66-28-52(10)75(95)37-46(66)4)61-21-23-62(24-22-61)91(19,20)71-33-57(15)90(106-42-80(102)103)83(60(71)18)87(67-29-53(11)76(96)38-47(67)5)68-30-54(12)77(97)39-48(68)6/h21-39,84-87,92-97H,40-42H2,1-20H3,(H,98,99)(H,100,101)(H,102,103)
InChIKeyJYOZEOQCAVNWMC-UHFFFAOYSA-N
XLogP18.91
TPSA260.97 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001431.77
LogP ≤ 518.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]-[4-[2-[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]propan-2-yl]phenyl]methyl]-3,6-dimethylphenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]-[4-[2-[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]propan-2-yl]phenyl]methyl]-3,6-dimethylphenoxy]acetic acid?
The IUPAC name of 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]-[4-[2-[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]propan-2-yl]phenyl]methyl]-3,6-dimethylphenoxy]acetic acid (CID 87529299) is 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]-[4-[2-[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]propan-2-yl]phenyl]methyl]-3,6-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]-[4-[2-[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]propan-2-yl]phenyl]methyl]-3,6-dimethylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]-[4-[2-[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]propan-2-yl]phenyl]methyl]-3,6-dimethylphenoxy]acetic acid is Cc1cc(C(c2cc(C)c(O)cc2C)c2c(C)c(C(c3ccc(C(C)(C)c4cc(C)c(OCC(=O)O)c(C(c5cc(C)c(O)cc5C)c5cc(C)c(O)cc5C)c4C)cc3)c3cc(C)c(OCC(=O)O)c(C(c4cc(C)c(O)cc4C)c4cc(C)c(O)cc4C)c3C)cc(C)c2OCC(=O)O)c(C)cc1O.
What is the InChIKey of 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]-[4-[2-[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]propan-2-yl]phenyl]methyl]-3,6-dimethylphenoxy]acetic acid?
The InChIKey is JYOZEOQCAVNWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H98O15/c1-43-34-72(92)49(7)25-63(43)85(64-26-50(8)73(93)35-44(64)2)81-58(16)69(31-55(13)88(81)104-40-78(98)99)84(70-32-56(14)89(105-41-79(100)101)82(59(70)17)86(65-27-51(9)74(94)36-45(65)3)66-28-52(10)75(95)37-46(66)4)61-21-23-62(24-22-61)91(19,20)71-33-57(15)90(106-42-80(102)103)83(60(71)18)87(67-29-53(11)76(96)38-47(67)5)68-30-54(12)77(97)39-48(68)6/h21-39,84-87,92-97H,40-42H2,1-20H3,(H,98,99)(H,100,101)(H,102,103).
What are the key properties of 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]-[4-[2-[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]propan-2-yl]phenyl]methyl]-3,6-dimethylphenoxy]acetic acid?
2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]-[4-[2-[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]propan-2-yl]phenyl]methyl]-3,6-dimethylphenoxy]acetic acid has a molecular weight of 1431.77 g/mol, XLogP of 18.91, 23 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]-[4-[2-[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]propan-2-yl]phenyl]methyl]-3,6-dimethylphenoxy]acetic acid is sourced from PubChem (CID 87529299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).