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

C28H22N2O7 — CID 42606964

IUPACpropan-2-yl 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(-c2nc(COc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)no2)c1
InChIInChI=1S/C28H22N2O7/c1-16(2)36-28(33)19-5-3-4-18(12-19)27-29-25(30-37-27)15-34-21-10-11-22-24(13-21)35-14-23(26(22)32)17-6-8-20(31)9-7-17/h3-14,16,31H,15H2,1-2H3
InChIKeyPUASYUKPQVRYFH-UHFFFAOYSA-N
MW498.49 g/mol
LogP5.36
Rot. Bonds7

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

propan-2-yl 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate (PubChem CID 42606964) has the molecular formula C28H22N2O7 and a molecular weight of 498.49 g/mol. Its IUPAC name is propan-2-yl 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate
PubChem CID42606964
Molecular FormulaC28H22N2O7
Molecular Weight498.49 g/mol
Exact Mass498.14
IUPAC Namepropan-2-yl 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(-c2nc(COc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)no2)c1
InChIInChI=1S/C28H22N2O7/c1-16(2)36-28(33)19-5-3-4-18(12-19)27-29-25(30-37-27)15-34-21-10-11-22-24(13-21)35-14-23(26(22)32)17-6-8-20(31)9-7-17/h3-14,16,31H,15H2,1-2H3
InChIKeyPUASYUKPQVRYFH-UHFFFAOYSA-N
XLogP5.36
TPSA124.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.49
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 24960991
3-(4-methylphenyl)-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one
CID 42607186
7-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 167786969
ethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate
CID 67279205
3-(4-hydroxyphenyl)-7-[[3-(5H-tetrazol-5-yl)phenyl]methoxy]chromen-4-one
CID 67279126
prop-2-enyl 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 25033242
3-(4-ethoxyphenyl)-7-hydroxychromen-4-one
CID 71406499
2-trimethylsilylethyl 3-[[3-(4-carbamoylphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate
CID 42606495
3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 91418532
7-(1-hydroxypropan-2-yloxy)-3-phenylchromen-4-one
CID 101159250
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
methyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
CID 68739172

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate?
The IUPAC name of propan-2-yl 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate (CID 42606964) is propan-2-yl 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate.
What is the SMILES notation for propan-2-yl 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate?
The canonical SMILES for propan-2-yl 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate is CC(C)OC(=O)c1cccc(-c2nc(COc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)no2)c1.
What is the InChIKey of propan-2-yl 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate?
The InChIKey is PUASYUKPQVRYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O7/c1-16(2)36-28(33)19-5-3-4-18(12-19)27-29-25(30-37-27)15-34-21-10-11-22-24(13-21)35-14-23(26(22)32)17-6-8-20(31)9-7-17/h3-14,16,31H,15H2,1-2H3.
What are the key properties of propan-2-yl 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate?
propan-2-yl 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate has a molecular weight of 498.49 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate is sourced from PubChem (CID 42606964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).