3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid

C25H16N2O7 — CID 24960991

IUPAC3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(COc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)no2)c1
InChIInChI=1S/C25H16N2O7/c28-17-6-4-14(5-7-17)20-12-33-21-11-18(8-9-19(21)23(20)29)32-13-22-26-24(34-27-22)15-2-1-3-16(10-15)25(30)31/h1-12,28H,13H2,(H,30,31)
InChIKeyGEOFIVBSXPVRPE-UHFFFAOYSA-N
MW456.41 g/mol
LogP4.49
Rot. Bonds6

About 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid

3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 24960991) has the molecular formula C25H16N2O7 and a molecular weight of 456.41 g/mol. Its IUPAC name is 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID24960991
Molecular FormulaC25H16N2O7
Molecular Weight456.41 g/mol
Exact Mass456.10
IUPAC Name3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(COc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)no2)c1
InChIInChI=1S/C25H16N2O7/c28-17-6-4-14(5-7-17)20-12-33-21-11-18(8-9-19(21)23(20)29)32-13-22-26-24(34-27-22)15-2-1-3-16(10-15)25(30)31/h1-12,28H,13H2,(H,30,31)
InChIKeyGEOFIVBSXPVRPE-UHFFFAOYSA-N
XLogP4.49
TPSA135.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid with MolForge

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Related Compounds

propan-2-yl 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 42606964
3-(4-methylphenyl)-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one
CID 42607186
3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 91418532
7-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 167786969
3-(4-hydroxyphenyl)-7-[[3-(5H-tetrazol-5-yl)phenyl]methoxy]chromen-4-one
CID 67279126
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
4-(7-hydroxy-4-oxochromen-3-yl)benzoic acid
CID 67365953
ethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate
CID 67279205
7-hex-5-enoxy-3-(4-hydroxyphenyl)chromen-4-one
CID 10925737
3-(4-hydroxyphenyl)-7-(6-morpholin-4-ylhexoxy)chromen-4-one
CID 56640470
6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid
CID 54129732
3-(4-ethoxyphenyl)-7-hydroxychromen-4-one
CID 71406499

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid (CID 24960991) is 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid is O=C(O)c1cccc(-c2nc(COc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)no2)c1.
What is the InChIKey of 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is GEOFIVBSXPVRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O7/c28-17-6-4-14(5-7-17)20-12-33-21-11-18(8-9-19(21)23(20)29)32-13-22-26-24(34-27-22)15-2-1-3-16(10-15)25(30)31/h1-12,28H,13H2,(H,30,31).
What are the key properties of 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 456.41 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 24960991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).