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

C61H62O13 — CID 58130739

IUPAC2-[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
SMILESCc1cc(Cc2ccc(OCC(=O)O)c(C(c3cc(C)c(O)cc3C)c3cc(C)c(O)cc3C)c2)c(OCC(=O)O)c(Cc2ccc(OCC(=O)O)c(C(c3cc(C)c(O)cc3C)c3cc(C)c(O)cc3C)c2)c1
InChIInChI=1S/C61H62O13/c1-31-14-42(24-40-10-12-54(72-28-56(66)67)48(26-40)59(44-16-36(6)50(62)20-32(44)2)45-17-37(7)51(63)21-33(45)3)61(74-30-58(70)71)43(15-31)25-41-11-13-55(73-29-57(68)69)49(27-41)60(46-18-38(8)52(64)22-34(46)4)47-19-39(9)53(65)23-35(47)5/h10-23,26-27,59-60,62-65H,24-25,28-30H2,1-9H3,(H,66,67)(H,68,69)(H,70,71)
InChIKeyJDDQWENPCQCMFD-UHFFFAOYSA-N
MW1003.15 g/mol
LogP11.22
Rot. Bonds19

About 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

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 (PubChem CID 58130739) has the molecular formula C61H62O13 and a molecular weight of 1003.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID58130739
Molecular FormulaC61H62O13
Molecular Weight1003.15 g/mol
Exact Mass1002.42
IUPAC Name2-[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
SMILESCc1cc(Cc2ccc(OCC(=O)O)c(C(c3cc(C)c(O)cc3C)c3cc(C)c(O)cc3C)c2)c(OCC(=O)O)c(Cc2ccc(OCC(=O)O)c(C(c3cc(C)c(O)cc3C)c3cc(C)c(O)cc3C)c2)c1
InChIInChI=1S/C61H62O13/c1-31-14-42(24-40-10-12-54(72-28-56(66)67)48(26-40)59(44-16-36(6)50(62)20-32(44)2)45-17-37(7)51(63)21-33(45)3)61(74-30-58(70)71)43(15-31)25-41-11-13-55(73-29-57(68)69)49(27-41)60(46-18-38(8)52(64)22-34(46)4)47-19-39(9)53(65)23-35(47)5/h10-23,26-27,59-60,62-65H,24-25,28-30H2,1-9H3,(H,66,67)(H,68,69)(H,70,71)
InChIKeyJDDQWENPCQCMFD-UHFFFAOYSA-N
XLogP11.22
TPSA220.51 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.15
LogP ≤ 511.22
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Cc2ccc(OCC(=O)O)c(C(c3cc(C)c(O)cc3C)c3cc(C)c(O)cc3C)c2)c(OCC(=O)O)c(Cc2ccc(OCC(=O)O)c(C(c3cc(C)c(O)cc3C)c3cc(C)c(O)cc3C)c2)c1.
What is the InChIKey of 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?
The InChIKey is JDDQWENPCQCMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H62O13/c1-31-14-42(24-40-10-12-54(72-28-56(66)67)48(26-40)59(44-16-36(6)50(62)20-32(44)2)45-17-37(7)51(63)21-33(45)3)61(74-30-58(70)71)43(15-31)25-41-11-13-55(73-29-57(68)69)49(27-41)60(46-18-38(8)52(64)22-34(46)4)47-19-39(9)53(65)23-35(47)5/h10-23,26-27,59-60,62-65H,24-25,28-30H2,1-9H3,(H,66,67)(H,68,69)(H,70,71).
What are the key properties of 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?
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 has a molecular weight of 1003.15 g/mol, XLogP of 11.22, 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-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 is sourced from PubChem (CID 58130739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).