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

C24H18O8 — CID 10094446

IUPAC2-[4-[[3-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(OCc2cccc(COc3ccc(C(=O)C(=O)O)cc3)c2)cc1
InChIInChI=1S/C24H18O8/c25-21(23(27)28)17-4-8-19(9-5-17)31-13-15-2-1-3-16(12-15)14-32-20-10-6-18(7-11-20)22(26)24(29)30/h1-12H,13-14H2,(H,27,28)(H,29,30)
InChIKeyIGKPEWFTXRJBNB-UHFFFAOYSA-N
MW434.40 g/mol
LogP3.38
Rot. Bonds10

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

2-[4-[[3-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (PubChem CID 10094446) has the molecular formula C24H18O8 and a molecular weight of 434.40 g/mol. Its IUPAC name is 2-[4-[[3-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[[3-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
PubChem CID10094446
Molecular FormulaC24H18O8
Molecular Weight434.40 g/mol
Exact Mass434.10
IUPAC Name2-[4-[[3-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(OCc2cccc(COc3ccc(C(=O)C(=O)O)cc3)c2)cc1
InChIInChI=1S/C24H18O8/c25-21(23(27)28)17-4-8-19(9-5-17)31-13-15-2-1-3-16(12-15)14-32-20-10-6-18(7-11-20)22(26)24(29)30/h1-12H,13-14H2,(H,27,28)(H,29,30)
InChIKeyIGKPEWFTXRJBNB-UHFFFAOYSA-N
XLogP3.38
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-[[3-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (CID 10094446) is 2-[4-[[3-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[[3-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[[3-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid is O=C(O)C(=O)c1ccc(OCc2cccc(COc3ccc(C(=O)C(=O)O)cc3)c2)cc1.
What is the InChIKey of 2-[4-[[3-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The InChIKey is IGKPEWFTXRJBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O8/c25-21(23(27)28)17-4-8-19(9-5-17)31-13-15-2-1-3-16(12-15)14-32-20-10-6-18(7-11-20)22(26)24(29)30/h1-12H,13-14H2,(H,27,28)(H,29,30).
What are the key properties of 2-[4-[[3-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
2-[4-[[3-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid has a molecular weight of 434.40 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 10094446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).