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

C73H76O16 — CID 58130746

IUPAC2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[5-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]methyl]-2-(carboxymethoxy)-3,6-dimethylphenyl]methyl]phenoxy]acetic acid
SMILESCc1cc(C(c2cc(C)c(O)cc2C)c2cc(Cc3c(C)c(Cc4cc(C)c(OCC(=O)O)c(Cc5ccc(OCC(=O)O)c(C(c6cc(C)c(O)cc6C)c6cc(C)c(O)cc6C)c5)c4C)cc(C)c3OCC(=O)O)ccc2OCC(=O)O)c(C)cc1O
InChIInChI=1S/C73H76O16/c1-36-23-60(74)40(5)19-52(36)70(53-20-41(6)61(75)24-37(53)2)58-29-48(13-15-64(58)86-32-66(78)79)27-56-46(11)50(17-44(9)72(56)88-34-68(82)83)31-51-18-45(10)73(89-35-69(84)85)57(47(51)12)28-49-14-16-65(87-33-67(80)81)59(30-49)71(54-21-42(7)62(76)25-38(54)3)55-22-43(8)63(77)26-39(55)4/h13-26,29-30,70-71,74-77H,27-28,31-35H2,1-12H3,(H,78,79)(H,80,81)(H,82,83)(H,84,85)
InChIKeyIAOYVOUDGWHWSG-UHFFFAOYSA-N
MW1209.39 g/mol
LogP13.20
Rot. Bonds24

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

2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[5-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]methyl]-2-(carboxymethoxy)-3,6-dimethylphenyl]methyl]phenoxy]acetic acid (PubChem CID 58130746) has the molecular formula C73H76O16 and a molecular weight of 1209.39 g/mol. Its IUPAC name is 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[5-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]methyl]-2-(carboxymethoxy)-3,6-dimethylphenyl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[5-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]methyl]-2-(carboxymethoxy)-3,6-dimethylphenyl]methyl]phenoxy]acetic acid
PubChem CID58130746
Molecular FormulaC73H76O16
Molecular Weight1209.39 g/mol
Exact Mass1208.51
IUPAC Name2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[5-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]methyl]-2-(carboxymethoxy)-3,6-dimethylphenyl]methyl]phenoxy]acetic acid
SMILESCc1cc(C(c2cc(C)c(O)cc2C)c2cc(Cc3c(C)c(Cc4cc(C)c(OCC(=O)O)c(Cc5ccc(OCC(=O)O)c(C(c6cc(C)c(O)cc6C)c6cc(C)c(O)cc6C)c5)c4C)cc(C)c3OCC(=O)O)ccc2OCC(=O)O)c(C)cc1O
InChIInChI=1S/C73H76O16/c1-36-23-60(74)40(5)19-52(36)70(53-20-41(6)61(75)24-37(53)2)58-29-48(13-15-64(58)86-32-66(78)79)27-56-46(11)50(17-44(9)72(56)88-34-68(82)83)31-51-18-45(10)73(89-35-69(84)85)57(47(51)12)28-49-14-16-65(87-33-67(80)81)59(30-49)71(54-21-42(7)62(76)25-38(54)3)55-22-43(8)63(77)26-39(55)4/h13-26,29-30,70-71,74-77H,27-28,31-35H2,1-12H3,(H,78,79)(H,80,81)(H,82,83)(H,84,85)
InChIKeyIAOYVOUDGWHWSG-UHFFFAOYSA-N
XLogP13.20
TPSA267.04 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001209.39
LogP ≤ 513.20
H-Bond Donors ≤ 58
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-[[5-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]methyl]-2-(carboxymethoxy)-3,6-dimethylphenyl]methyl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[5-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]methyl]-2-(carboxymethoxy)-3,6-dimethylphenyl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[5-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]methyl]-2-(carboxymethoxy)-3,6-dimethylphenyl]methyl]phenoxy]acetic acid (CID 58130746) is 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[5-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]methyl]-2-(carboxymethoxy)-3,6-dimethylphenyl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[5-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]methyl]-2-(carboxymethoxy)-3,6-dimethylphenyl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[5-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]methyl]-2-(carboxymethoxy)-3,6-dimethylphenyl]methyl]phenoxy]acetic acid is Cc1cc(C(c2cc(C)c(O)cc2C)c2cc(Cc3c(C)c(Cc4cc(C)c(OCC(=O)O)c(Cc5ccc(OCC(=O)O)c(C(c6cc(C)c(O)cc6C)c6cc(C)c(O)cc6C)c5)c4C)cc(C)c3OCC(=O)O)ccc2OCC(=O)O)c(C)cc1O.
What is the InChIKey of 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[5-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]methyl]-2-(carboxymethoxy)-3,6-dimethylphenyl]methyl]phenoxy]acetic acid?
The InChIKey is IAOYVOUDGWHWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H76O16/c1-36-23-60(74)40(5)19-52(36)70(53-20-41(6)61(75)24-37(53)2)58-29-48(13-15-64(58)86-32-66(78)79)27-56-46(11)50(17-44(9)72(56)88-34-68(82)83)31-51-18-45(10)73(89-35-69(84)85)57(47(51)12)28-49-14-16-65(87-33-67(80)81)59(30-49)71(54-21-42(7)62(76)25-38(54)3)55-22-43(8)63(77)26-39(55)4/h13-26,29-30,70-71,74-77H,27-28,31-35H2,1-12H3,(H,78,79)(H,80,81)(H,82,83)(H,84,85).
What are the key properties of 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[5-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]methyl]-2-(carboxymethoxy)-3,6-dimethylphenyl]methyl]phenoxy]acetic acid?
2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[5-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]methyl]-2-(carboxymethoxy)-3,6-dimethylphenyl]methyl]phenoxy]acetic acid has a molecular weight of 1209.39 g/mol, XLogP of 13.20, 24 rotatable bonds, 8 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-[[5-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]methyl]-2-(carboxymethoxy)-3,6-dimethylphenyl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 58130746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).