2-[4-[2-[3-[[4,6-bis(carboxymethoxy)-3-[2-[4-(carboxymethoxy)phenyl]acetyl]-2-hydroxyphenyl]methyl]-4,6-bis(carboxymethoxy)-2-hydroxyphenyl]-2-oxoethyl]phenoxy]acetic acid

C41H36O22 — CID 24850846

IUPAC2-[4-[2-[3-[[4,6-bis(carboxymethoxy)-3-[2-[4-(carboxymethoxy)phenyl]acetyl]-2-hydroxyphenyl]methyl]-4,6-bis(carboxymethoxy)-2-hydroxyphenyl]-2-oxoethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CC(=O)c2c(OCC(=O)O)cc(OCC(=O)O)c(Cc3c(OCC(=O)O)cc(OCC(=O)O)c(C(=O)Cc4ccc(OCC(=O)O)cc4)c3O)c2O)cc1
InChIInChI=1S/C41H36O22/c42-26(9-20-1-5-22(6-2-20)58-14-32(44)45)38-30(62-18-36(52)53)12-28(60-16-34(48)49)24(40(38)56)11-25-29(61-17-35(50)51)13-31(63-19-37(54)55)39(41(25)57)27(43)10-21-3-7-23(8-4-21)59-15-33(46)47/h1-8,12-13,56-57H,9-11,14-19H2,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)
InChIKeyUGZQNZYSYVUAIA-UHFFFAOYSA-N
MW880.72 g/mol
LogP2.32
Rot. Bonds26

About 2-[4-[2-[3-[[4,6-bis(carboxymethoxy)-3-[2-[4-(carboxymethoxy)phenyl]acetyl]-2-hydroxyphenyl]methyl]-4,6-bis(carboxymethoxy)-2-hydroxyphenyl]-2-oxoethyl]phenoxy]acetic acid

2-[4-[2-[3-[[4,6-bis(carboxymethoxy)-3-[2-[4-(carboxymethoxy)phenyl]acetyl]-2-hydroxyphenyl]methyl]-4,6-bis(carboxymethoxy)-2-hydroxyphenyl]-2-oxoethyl]phenoxy]acetic acid (PubChem CID 24850846) has the molecular formula C41H36O22 and a molecular weight of 880.72 g/mol. Its IUPAC name is 2-[4-[2-[3-[[4,6-bis(carboxymethoxy)-3-[2-[4-(carboxymethoxy)phenyl]acetyl]-2-hydroxyphenyl]methyl]-4,6-bis(carboxymethoxy)-2-hydroxyphenyl]-2-oxoethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[3-[[4,6-bis(carboxymethoxy)-3-[2-[4-(carboxymethoxy)phenyl]acetyl]-2-hydroxyphenyl]methyl]-4,6-bis(carboxymethoxy)-2-hydroxyphenyl]-2-oxoethyl]phenoxy]acetic acid
PubChem CID24850846
Molecular FormulaC41H36O22
Molecular Weight880.72 g/mol
Exact Mass880.17
IUPAC Name2-[4-[2-[3-[[4,6-bis(carboxymethoxy)-3-[2-[4-(carboxymethoxy)phenyl]acetyl]-2-hydroxyphenyl]methyl]-4,6-bis(carboxymethoxy)-2-hydroxyphenyl]-2-oxoethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CC(=O)c2c(OCC(=O)O)cc(OCC(=O)O)c(Cc3c(OCC(=O)O)cc(OCC(=O)O)c(C(=O)Cc4ccc(OCC(=O)O)cc4)c3O)c2O)cc1
InChIInChI=1S/C41H36O22/c42-26(9-20-1-5-22(6-2-20)58-14-32(44)45)38-30(62-18-36(52)53)12-28(60-16-34(48)49)24(40(38)56)11-25-29(61-17-35(50)51)13-31(63-19-37(54)55)39(41(25)57)27(43)10-21-3-7-23(8-4-21)59-15-33(46)47/h1-8,12-13,56-57H,9-11,14-19H2,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)
InChIKeyUGZQNZYSYVUAIA-UHFFFAOYSA-N
XLogP2.32
TPSA353.78 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.72
LogP ≤ 52.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 2-[4-[2-[3-[[4,6-bis(carboxymethoxy)-3-[2-[4-(carboxymethoxy)phenyl]acetyl]-2-hydroxyphenyl]methyl]-4,6-bis(carboxymethoxy)-2-hydroxyphenyl]-2-oxoethyl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[[4,6-bis(carboxymethoxy)-3-[2-[4-(carboxymethoxy)phenyl]acetyl]-2-hydroxyphenyl]methyl]-4,6-bis(carboxymethoxy)-2-hydroxyphenyl]-2-oxoethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[3-[[4,6-bis(carboxymethoxy)-3-[2-[4-(carboxymethoxy)phenyl]acetyl]-2-hydroxyphenyl]methyl]-4,6-bis(carboxymethoxy)-2-hydroxyphenyl]-2-oxoethyl]phenoxy]acetic acid (CID 24850846) is 2-[4-[2-[3-[[4,6-bis(carboxymethoxy)-3-[2-[4-(carboxymethoxy)phenyl]acetyl]-2-hydroxyphenyl]methyl]-4,6-bis(carboxymethoxy)-2-hydroxyphenyl]-2-oxoethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[3-[[4,6-bis(carboxymethoxy)-3-[2-[4-(carboxymethoxy)phenyl]acetyl]-2-hydroxyphenyl]methyl]-4,6-bis(carboxymethoxy)-2-hydroxyphenyl]-2-oxoethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[3-[[4,6-bis(carboxymethoxy)-3-[2-[4-(carboxymethoxy)phenyl]acetyl]-2-hydroxyphenyl]methyl]-4,6-bis(carboxymethoxy)-2-hydroxyphenyl]-2-oxoethyl]phenoxy]acetic acid is O=C(O)COc1ccc(CC(=O)c2c(OCC(=O)O)cc(OCC(=O)O)c(Cc3c(OCC(=O)O)cc(OCC(=O)O)c(C(=O)Cc4ccc(OCC(=O)O)cc4)c3O)c2O)cc1.
What is the InChIKey of 2-[4-[2-[3-[[4,6-bis(carboxymethoxy)-3-[2-[4-(carboxymethoxy)phenyl]acetyl]-2-hydroxyphenyl]methyl]-4,6-bis(carboxymethoxy)-2-hydroxyphenyl]-2-oxoethyl]phenoxy]acetic acid?
The InChIKey is UGZQNZYSYVUAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36O22/c42-26(9-20-1-5-22(6-2-20)58-14-32(44)45)38-30(62-18-36(52)53)12-28(60-16-34(48)49)24(40(38)56)11-25-29(61-17-35(50)51)13-31(63-19-37(54)55)39(41(25)57)27(43)10-21-3-7-23(8-4-21)59-15-33(46)47/h1-8,12-13,56-57H,9-11,14-19H2,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55).
What are the key properties of 2-[4-[2-[3-[[4,6-bis(carboxymethoxy)-3-[2-[4-(carboxymethoxy)phenyl]acetyl]-2-hydroxyphenyl]methyl]-4,6-bis(carboxymethoxy)-2-hydroxyphenyl]-2-oxoethyl]phenoxy]acetic acid?
2-[4-[2-[3-[[4,6-bis(carboxymethoxy)-3-[2-[4-(carboxymethoxy)phenyl]acetyl]-2-hydroxyphenyl]methyl]-4,6-bis(carboxymethoxy)-2-hydroxyphenyl]-2-oxoethyl]phenoxy]acetic acid has a molecular weight of 880.72 g/mol, XLogP of 2.32, 26 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[[4,6-bis(carboxymethoxy)-3-[2-[4-(carboxymethoxy)phenyl]acetyl]-2-hydroxyphenyl]methyl]-4,6-bis(carboxymethoxy)-2-hydroxyphenyl]-2-oxoethyl]phenoxy]acetic acid is sourced from PubChem (CID 24850846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).