2-[3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-ethyl-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid

C41H44O16 — CID 57164213

IUPAC2-[3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-ethyl-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid
SMILESCCc1cc(OCC(=O)O)cc(Cc2cc(OCC(=O)O)cc(Cc3cc(OCC(=O)O)cc(Cc4cc(OCC(=O)O)ccc4OC)c3OC)c2OC)c1OC
InChIInChI=1S/C41H44O16/c1-6-23-12-31(55-20-36(44)45)15-26(39(23)51-3)10-27-16-33(57-22-38(48)49)18-29(41(27)53-5)11-28-17-32(56-21-37(46)47)14-25(40(28)52-4)9-24-13-30(54-19-35(42)43)7-8-34(24)50-2/h7-8,12-18H,6,9-11,19-22H2,1-5H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyLILOAQGJCDOGQM-UHFFFAOYSA-N
MW792.79 g/mol
LogP4.91
Rot. Bonds23

About 2-[3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-ethyl-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid

2-[3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-ethyl-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid (PubChem CID 57164213) has the molecular formula C41H44O16 and a molecular weight of 792.79 g/mol. Its IUPAC name is 2-[3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-ethyl-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-ethyl-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid
PubChem CID57164213
Molecular FormulaC41H44O16
Molecular Weight792.79 g/mol
Exact Mass792.26
IUPAC Name2-[3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-ethyl-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid
SMILESCCc1cc(OCC(=O)O)cc(Cc2cc(OCC(=O)O)cc(Cc3cc(OCC(=O)O)cc(Cc4cc(OCC(=O)O)ccc4OC)c3OC)c2OC)c1OC
InChIInChI=1S/C41H44O16/c1-6-23-12-31(55-20-36(44)45)15-26(39(23)51-3)10-27-16-33(57-22-38(48)49)18-29(41(27)53-5)11-28-17-32(56-21-37(46)47)14-25(40(28)52-4)9-24-13-30(54-19-35(42)43)7-8-34(24)50-2/h7-8,12-18H,6,9-11,19-22H2,1-5H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyLILOAQGJCDOGQM-UHFFFAOYSA-N
XLogP4.91
TPSA223.04 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.79
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

2-(4-bromo-3-ethylphenoxy)acetic acid
CID 14207512
2-[4-tert-butyl-2-[[5-tert-butyl-3-[[5-tert-butyl-3-[[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-(carboxymethoxy)phenyl]methyl]-2-methoxyphenyl]methyl]-2-(carboxymethoxy)phenyl]methyl]-2-methoxyphenyl]methyl]phenoxy]acetic acid;2-[4-tert-butyl-2-[[5-tert-butyl-3-[[5-tert-butyl-3-[[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-[2-(hydroxyamino)-2-oxoethoxy]phenyl]methyl]-2-methoxyphenyl]methyl]-2-[2-(hydroxyamino)-2-oxoethoxy]phenyl]methyl]-2-methoxyphenyl]methyl]phenoxy]-N-hydroxyacetamide
CID 161280336
2-[2-[[4-[[5-(carboxymethoxy)-4-[[4-[[5-(carboxymethoxy)-4-[(5-hydroxy-2-methoxy-4-methylphenyl)methyl]-2-methoxyphenyl]methyl]-5-hydroxy-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-hydroxy-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid
CID 10819798
2-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219
2-[(2,5-dimethoxyphenyl)methylamino]acetic acid
CID 43135095
2-(2,5-diethoxyphenyl)acetic acid
CID 4685204
(5-ethoxy-2-methoxyphenyl)methanol
CID 82643938
2-[3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-yl]oxyacetic acid
CID 90117699
2-[2-(3-ethyl-4-methoxyphenyl)-2-oxoethoxy]acetic acid
CID 71264426
2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231676
2-[4-[1-(2,4-dimethoxyphenyl)ethyl]phenoxy]acetic acid
CID 20678011
[2-ethyl-4-(3-ethyl-4-methoxyphenoxy)phenyl] acetate
CID 59680629

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-ethyl-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-ethyl-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid (CID 57164213) is 2-[3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-ethyl-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-ethyl-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-ethyl-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid is CCc1cc(OCC(=O)O)cc(Cc2cc(OCC(=O)O)cc(Cc3cc(OCC(=O)O)cc(Cc4cc(OCC(=O)O)ccc4OC)c3OC)c2OC)c1OC.
What is the InChIKey of 2-[3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-ethyl-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid?
The InChIKey is LILOAQGJCDOGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44O16/c1-6-23-12-31(55-20-36(44)45)15-26(39(23)51-3)10-27-16-33(57-22-38(48)49)18-29(41(27)53-5)11-28-17-32(56-21-37(46)47)14-25(40(28)52-4)9-24-13-30(54-19-35(42)43)7-8-34(24)50-2/h7-8,12-18H,6,9-11,19-22H2,1-5H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49).
What are the key properties of 2-[3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-ethyl-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid?
2-[3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-ethyl-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid has a molecular weight of 792.79 g/mol, XLogP of 4.91, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-[[5-(carboxymethoxy)-3-ethyl-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid is sourced from PubChem (CID 57164213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).