3-[5-(2-phenylmethoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid

C21H17NO6 — CID 87460427

IUPAC3-[5-(2-phenylmethoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2OOC(c3ccccc3OCc3ccccc3)O2)c1
InChIInChI=1S/C21H17NO6/c23-20(24)16-9-6-10-17(13-16)22-26-21(27-28-22)18-11-4-5-12-19(18)25-14-15-7-2-1-3-8-15/h1-13,21H,14H2,(H,23,24)
InChIKeySEEJJDTVUIPBTC-UHFFFAOYSA-N
MW379.37 g/mol
LogP4.28
Rot. Bonds6

About 3-[5-(2-phenylmethoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid

3-[5-(2-phenylmethoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid (PubChem CID 87460427) has the molecular formula C21H17NO6 and a molecular weight of 379.37 g/mol. Its IUPAC name is 3-[5-(2-phenylmethoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(2-phenylmethoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid
PubChem CID87460427
Molecular FormulaC21H17NO6
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Name3-[5-(2-phenylmethoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2OOC(c3ccccc3OCc3ccccc3)O2)c1
InChIInChI=1S/C21H17NO6/c23-20(24)16-9-6-10-17(13-16)22-26-21(27-28-22)18-11-4-5-12-19(18)25-14-15-7-2-1-3-8-15/h1-13,21H,14H2,(H,23,24)
InChIKeySEEJJDTVUIPBTC-UHFFFAOYSA-N
XLogP4.28
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(2-fluorophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid
CID 87459510
3-[5-[2-(trifluoromethyl)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid
CID 87460357
3-[5-(2-azidophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid
CID 91220703
3-(5-thiophen-2-yl-1,2,4,3-trioxazolidin-3-yl)benzoic acid
CID 87459717
3-[5-[(4-chlorophenyl)methyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid
CID 87459981
3-[5-(2-phenylmethoxyphenyl)pyrazol-1-yl]benzoic acid
CID 11187832
3-[5-[3-(trifluoromethoxy)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid
CID 87459516
3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
CID 178077157
3-[5-(thiophen-2-ylmethyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid
CID 87459363
3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775
3-[4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 71833380
3-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987653

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-phenylmethoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
The IUPAC name of 3-[5-(2-phenylmethoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid (CID 87460427) is 3-[5-(2-phenylmethoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(2-phenylmethoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(2-phenylmethoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid is O=C(O)c1cccc(N2OOC(c3ccccc3OCc3ccccc3)O2)c1.
What is the InChIKey of 3-[5-(2-phenylmethoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
The InChIKey is SEEJJDTVUIPBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6/c23-20(24)16-9-6-10-17(13-16)22-26-21(27-28-22)18-11-4-5-12-19(18)25-14-15-7-2-1-3-8-15/h1-13,21H,14H2,(H,23,24).
What are the key properties of 3-[5-(2-phenylmethoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
3-[5-(2-phenylmethoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid has a molecular weight of 379.37 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-phenylmethoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid is sourced from PubChem (CID 87460427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).