2-[4-[[3,5-bis[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid

C33H24O12 — CID 10077494

IUPAC2-[4-[[3,5-bis[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(OCc2cc(COc3ccc(C(=O)C(=O)O)cc3)cc(COc3ccc(C(=O)C(=O)O)cc3)c2)cc1
InChIInChI=1S/C33H24O12/c34-28(31(37)38)22-1-7-25(8-2-22)43-16-19-13-20(17-44-26-9-3-23(4-10-26)29(35)32(39)40)15-21(14-19)18-45-27-11-5-24(6-12-27)30(36)33(41)42/h1-15H,16-18H2,(H,37,38)(H,39,40)(H,41,42)
InChIKeyUCLLOWUBRGAMCO-UHFFFAOYSA-N
MW612.54 g/mol
LogP4.23
Rot. Bonds15

About 2-[4-[[3,5-bis[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid

2-[4-[[3,5-bis[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (PubChem CID 10077494) has the molecular formula C33H24O12 and a molecular weight of 612.54 g/mol. Its IUPAC name is 2-[4-[[3,5-bis[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[[3,5-bis[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
PubChem CID10077494
Molecular FormulaC33H24O12
Molecular Weight612.54 g/mol
Exact Mass612.13
IUPAC Name2-[4-[[3,5-bis[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(OCc2cc(COc3ccc(C(=O)C(=O)O)cc3)cc(COc3ccc(C(=O)C(=O)O)cc3)c2)cc1
InChIInChI=1S/C33H24O12/c34-28(31(37)38)22-1-7-25(8-2-22)43-16-19-13-20(17-44-26-9-3-23(4-10-26)29(35)32(39)40)15-21(14-19)18-45-27-11-5-24(6-12-27)30(36)33(41)42/h1-15H,16-18H2,(H,37,38)(H,39,40)(H,41,42)
InChIKeyUCLLOWUBRGAMCO-UHFFFAOYSA-N
XLogP4.23
TPSA190.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.54
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-bis[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-[[3,5-bis[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (CID 10077494) is 2-[4-[[3,5-bis[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[[3,5-bis[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[[3,5-bis[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid is O=C(O)C(=O)c1ccc(OCc2cc(COc3ccc(C(=O)C(=O)O)cc3)cc(COc3ccc(C(=O)C(=O)O)cc3)c2)cc1.
What is the InChIKey of 2-[4-[[3,5-bis[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The InChIKey is UCLLOWUBRGAMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24O12/c34-28(31(37)38)22-1-7-25(8-2-22)43-16-19-13-20(17-44-26-9-3-23(4-10-26)29(35)32(39)40)15-21(14-19)18-45-27-11-5-24(6-12-27)30(36)33(41)42/h1-15H,16-18H2,(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 2-[4-[[3,5-bis[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
2-[4-[[3,5-bis[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid has a molecular weight of 612.54 g/mol, XLogP of 4.23, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3,5-bis[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 10077494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).