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

C57H54O13 — CID 87221759

IUPAC2-[2-[bis(4-hydroxy-3-methylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid
SMILESCc1cc(Cc2ccc(OCC(=O)O)c(C(c3ccc(O)c(C)c3)c3ccc(O)c(C)c3)c2)c(OCC(=O)O)c(Cc2ccc(OCC(=O)O)c(C(c3ccc(O)c(C)c3)c3ccc(O)c(C)c3)c2)c1
InChIInChI=1S/C57H54O13/c1-31-18-42(24-36-6-16-50(68-28-52(62)63)44(26-36)55(38-8-12-46(58)32(2)20-38)39-9-13-47(59)33(3)21-39)57(70-30-54(66)67)43(19-31)25-37-7-17-51(69-29-53(64)65)45(27-37)56(40-10-14-48(60)34(4)22-40)41-11-15-49(61)35(5)23-41/h6-23,26-27,55-56,58-61H,24-25,28-30H2,1-5H3,(H,62,63)(H,64,65)(H,66,67)
InChIKeyRCUIWVJKYHGVTE-UHFFFAOYSA-N
MW947.05 g/mol
LogP9.98
Rot. Bonds19

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

2-[2-[bis(4-hydroxy-3-methylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid (PubChem CID 87221759) has the molecular formula C57H54O13 and a molecular weight of 947.05 g/mol. Its IUPAC name is 2-[2-[bis(4-hydroxy-3-methylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(4-hydroxy-3-methylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid
PubChem CID87221759
Molecular FormulaC57H54O13
Molecular Weight947.05 g/mol
Exact Mass946.36
IUPAC Name2-[2-[bis(4-hydroxy-3-methylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid
SMILESCc1cc(Cc2ccc(OCC(=O)O)c(C(c3ccc(O)c(C)c3)c3ccc(O)c(C)c3)c2)c(OCC(=O)O)c(Cc2ccc(OCC(=O)O)c(C(c3ccc(O)c(C)c3)c3ccc(O)c(C)c3)c2)c1
InChIInChI=1S/C57H54O13/c1-31-18-42(24-36-6-16-50(68-28-52(62)63)44(26-36)55(38-8-12-46(58)32(2)20-38)39-9-13-47(59)33(3)21-39)57(70-30-54(66)67)43(19-31)25-37-7-17-51(69-29-53(64)65)45(27-37)56(40-10-14-48(60)34(4)22-40)41-11-15-49(61)35(5)23-41/h6-23,26-27,55-56,58-61H,24-25,28-30H2,1-5H3,(H,62,63)(H,64,65)(H,66,67)
InChIKeyRCUIWVJKYHGVTE-UHFFFAOYSA-N
XLogP9.98
TPSA220.51 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.05
LogP ≤ 59.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[bis(4-hydroxy-3-methoxyphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-3-methoxyphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid
CID 87221743
2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid
CID 58130739
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
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
2,5-dimethylphenol;hydron;methyl 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]phenoxy]acetate;methyl 2-[4-[[3-[[4-(ethenylperoxymethoxy)-3-methoxyphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-formylphenoxy]acetate
CID 158566241
2-[2-(carboxymethoxy)-4-propan-2-ylphenoxy]acetic acid
CID 20697686
2,6-bis[bis(4-hydroxy-3-methylphenyl)methyl]-4-methylphenol
CID 86179554
ethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]naphthalen-1-yl]oxyacetate
CID 162522398
2-(5-ethyl-2-propan-2-ylphenoxy)acetic acid
CID 143022622
3-(3-ethoxy-4-hydroxyphenyl)-2-(4-ethoxy-3-methylphenyl)propanoic acid
CID 83954170
2-[2-methyl-4-(6-methylheptyl)phenoxy]acetic acid
CID 175457388
2-[4-[3-[4-(dihydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid
CID 69490227

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(4-hydroxy-3-methylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[bis(4-hydroxy-3-methylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid (CID 87221759) is 2-[2-[bis(4-hydroxy-3-methylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[bis(4-hydroxy-3-methylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[bis(4-hydroxy-3-methylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid is Cc1cc(Cc2ccc(OCC(=O)O)c(C(c3ccc(O)c(C)c3)c3ccc(O)c(C)c3)c2)c(OCC(=O)O)c(Cc2ccc(OCC(=O)O)c(C(c3ccc(O)c(C)c3)c3ccc(O)c(C)c3)c2)c1.
What is the InChIKey of 2-[2-[bis(4-hydroxy-3-methylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid?
The InChIKey is RCUIWVJKYHGVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54O13/c1-31-18-42(24-36-6-16-50(68-28-52(62)63)44(26-36)55(38-8-12-46(58)32(2)20-38)39-9-13-47(59)33(3)21-39)57(70-30-54(66)67)43(19-31)25-37-7-17-51(69-29-53(64)65)45(27-37)56(40-10-14-48(60)34(4)22-40)41-11-15-49(61)35(5)23-41/h6-23,26-27,55-56,58-61H,24-25,28-30H2,1-5H3,(H,62,63)(H,64,65)(H,66,67).
What are the key properties of 2-[2-[bis(4-hydroxy-3-methylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid?
2-[2-[bis(4-hydroxy-3-methylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid has a molecular weight of 947.05 g/mol, XLogP of 9.98, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(4-hydroxy-3-methylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-3-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 87221759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).