2-[3-[[3-[[3,5-bis(carboxymethoxy)phenyl]methoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenoxy]methyl]-5-(carboxymethoxy)phenoxy]acetic acid

C31H28F3NO15 — CID 88543880

About 2-[3-[[3-[[3,5-bis(carboxymethoxy)phenyl]methoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenoxy]methyl]-5-(carboxymethoxy)phenoxy]acetic acid

2-[3-[[3-[[3,5-bis(carboxymethoxy)phenyl]methoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenoxy]methyl]-5-(carboxymethoxy)phenoxy]acetic acid (PubChem CID 88543880) has the molecular formula C31H28F3NO15 and a molecular weight of 711.55 g/mol. Its IUPAC name is 2-[3-[[3-[[3,5-bis(carboxymethoxy)phenyl]methoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenoxy]methyl]-5-(carboxymethoxy)phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[3-[[3,5-bis(carboxymethoxy)phenyl]methoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenoxy]methyl]-5-(carboxymethoxy)phenoxy]acetic acid
• PubChem CID: 88543880
• Molecular Formula: C31H28F3NO15
• Molecular Weight: 711.55 g/mol
• Exact Mass: 711.14
• IUPAC Name: 2-[3-[[3-[[3,5-bis(carboxymethoxy)phenyl]methoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenoxy]methyl]-5-(carboxymethoxy)phenoxy]acetic acid
• SMILES: O=C(O)COc1cc(COc2cc(CNC(=O)C(F)(F)F)cc(OCc3cc(OCC(=O)O)cc(OCC(=O)O)c3)c2)cc(OCC(=O)O)c1
• InChI: InChI=1S/C31H28F3NO15/c32-31(33,34)30(44)35-10-17-1-20(45-11-18-3-22(47-13-26(36)37)8-23(4-18)48-14-27(38)39)7-21(2-17)46-12-19-5-24(49-15-28(40)41)9-25(6-19)50-16-29(42)43/h1-9H,10-16H2,(H,35,44)(H,36,37)(H,38,39)(H,40,41)(H,42,43)
• InChIKey: YIOKEJIKYMYCJI-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 233.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.55
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[[3,5-bis(carboxymethoxy)phenyl]methoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenoxy]methyl]-5-(carboxymethoxy)phenoxy]acetic acid?

The IUPAC name of 2-[3-[[3-[[3,5-bis(carboxymethoxy)phenyl]methoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenoxy]methyl]-5-(carboxymethoxy)phenoxy]acetic acid (CID 88543880) is 2-[3-[[3-[[3,5-bis(carboxymethoxy)phenyl]methoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenoxy]methyl]-5-(carboxymethoxy)phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[[3-[[3,5-bis(carboxymethoxy)phenyl]methoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenoxy]methyl]-5-(carboxymethoxy)phenoxy]acetic acid?

The canonical SMILES for 2-[3-[[3-[[3,5-bis(carboxymethoxy)phenyl]methoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenoxy]methyl]-5-(carboxymethoxy)phenoxy]acetic acid is O=C(O)COc1cc(COc2cc(CNC(=O)C(F)(F)F)cc(OCc3cc(OCC(=O)O)cc(OCC(=O)O)c3)c2)cc(OCC(=O)O)c1.

What is the InChIKey of 2-[3-[[3-[[3,5-bis(carboxymethoxy)phenyl]methoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenoxy]methyl]-5-(carboxymethoxy)phenoxy]acetic acid?

The InChIKey is YIOKEJIKYMYCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3NO15/c32-31(33,34)30(44)35-10-17-1-20(45-11-18-3-22(47-13-26(36)37)8-23(4-18)48-14-27(38)39)7-21(2-17)46-12-19-5-24(49-15-28(40)41)9-25(6-19)50-16-29(42)43/h1-9H,10-16H2,(H,35,44)(H,36,37)(H,38,39)(H,40,41)(H,42,43).

What are the key properties of 2-[3-[[3-[[3,5-bis(carboxymethoxy)phenyl]methoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenoxy]methyl]-5-(carboxymethoxy)phenoxy]acetic acid?

2-[3-[[3-[[3,5-bis(carboxymethoxy)phenyl]methoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenoxy]methyl]-5-(carboxymethoxy)phenoxy]acetic acid has a molecular weight of 711.55 g/mol, XLogP of 2.88, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-[[3,5-bis(carboxymethoxy)phenyl]methoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenoxy]methyl]-5-(carboxymethoxy)phenoxy]acetic acid is sourced from PubChem (CID 88543880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).