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

C57H54O17 — CID 87221743

IUPAC2-[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
SMILESCOc1cc(C(c2ccc(O)c(OC)c2)c2cc(Cc3cc(C)cc(Cc4ccc(OCC(=O)O)c(C(c5ccc(O)c(OC)c5)c5ccc(O)c(OC)c5)c4)c3OCC(=O)O)ccc2OCC(=O)O)ccc1O
InChIInChI=1S/C57H54O17/c1-31-18-38(20-32-6-16-46(72-28-52(62)63)40(22-32)55(34-8-12-42(58)48(24-34)68-2)35-9-13-43(59)49(25-35)69-3)57(74-30-54(66)67)39(19-31)21-33-7-17-47(73-29-53(64)65)41(23-33)56(36-10-14-44(60)50(26-36)70-4)37-11-15-45(61)51(27-37)71-5/h6-19,22-27,55-56,58-61H,20-21,28-30H2,1-5H3,(H,62,63)(H,64,65)(H,66,67)
InChIKeyLQWSPZIFCIYJLK-UHFFFAOYSA-N
MW1011.04 g/mol
LogP8.78
Rot. Bonds23

About 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

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 (PubChem CID 87221743) has the molecular formula C57H54O17 and a molecular weight of 1011.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID87221743
Molecular FormulaC57H54O17
Molecular Weight1011.04 g/mol
Exact Mass1010.34
IUPAC Name2-[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
SMILESCOc1cc(C(c2ccc(O)c(OC)c2)c2cc(Cc3cc(C)cc(Cc4ccc(OCC(=O)O)c(C(c5ccc(O)c(OC)c5)c5ccc(O)c(OC)c5)c4)c3OCC(=O)O)ccc2OCC(=O)O)ccc1O
InChIInChI=1S/C57H54O17/c1-31-18-38(20-32-6-16-46(72-28-52(62)63)40(22-32)55(34-8-12-42(58)48(24-34)68-2)35-9-13-43(59)49(25-35)69-3)57(74-30-54(66)67)39(19-31)21-33-7-17-47(73-29-53(64)65)41(23-33)56(36-10-14-44(60)50(26-36)70-4)37-11-15-45(61)51(27-37)71-5/h6-19,22-27,55-56,58-61H,20-21,28-30H2,1-5H3,(H,62,63)(H,64,65)(H,66,67)
InChIKeyLQWSPZIFCIYJLK-UHFFFAOYSA-N
XLogP8.78
TPSA257.43 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001011.04
LogP ≤ 58.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(c2ccc(O)c(OC)c2)c2cc(Cc3cc(C)cc(Cc4ccc(OCC(=O)O)c(C(c5ccc(O)c(OC)c5)c5ccc(O)c(OC)c5)c4)c3OCC(=O)O)ccc2OCC(=O)O)ccc1O.
What is the InChIKey of 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?
The InChIKey is LQWSPZIFCIYJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54O17/c1-31-18-38(20-32-6-16-46(72-28-52(62)63)40(22-32)55(34-8-12-42(58)48(24-34)68-2)35-9-13-43(59)49(25-35)69-3)57(74-30-54(66)67)39(19-31)21-33-7-17-47(73-29-53(64)65)41(23-33)56(36-10-14-44(60)50(26-36)70-4)37-11-15-45(61)51(27-37)71-5/h6-19,22-27,55-56,58-61H,20-21,28-30H2,1-5H3,(H,62,63)(H,64,65)(H,66,67).
What are the key properties of 2-[2-[bis(4-hydroxy-3-methoxyphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-3-methoxyphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid?
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 has a molecular weight of 1011.04 g/mol, XLogP of 8.78, 23 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87221743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).