prop-2-enyl 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate

C27H20N4O6 — CID 25033242

IUPACprop-2-enyl 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate
SMILESC=CCOC(=O)c1cccc(-c2nc(COc3ccc4c(=O)n(-c5ccc(O)cc5)cnc4c3)no2)c1
InChIInChI=1S/C27H20N4O6/c1-2-12-35-27(34)18-5-3-4-17(13-18)25-29-24(30-37-25)15-36-21-10-11-22-23(14-21)28-16-31(26(22)33)19-6-8-20(32)9-7-19/h2-11,13-14,16,32H,1,12,15H2
InChIKeyAFHWHTSEGWVPLH-UHFFFAOYSA-N
MW496.48 g/mol
LogP4.06
Rot. Bonds8

About prop-2-enyl 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate

prop-2-enyl 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate (PubChem CID 25033242) has the molecular formula C27H20N4O6 and a molecular weight of 496.48 g/mol. Its IUPAC name is prop-2-enyl 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate
PubChem CID25033242
Molecular FormulaC27H20N4O6
Molecular Weight496.48 g/mol
Exact Mass496.14
IUPAC Nameprop-2-enyl 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate
SMILESC=CCOC(=O)c1cccc(-c2nc(COc3ccc4c(=O)n(-c5ccc(O)cc5)cnc4c3)no2)c1
InChIInChI=1S/C27H20N4O6/c1-2-12-35-27(34)18-5-3-4-17(13-18)25-29-24(30-37-25)15-36-21-10-11-22-23(14-21)28-16-31(26(22)33)19-6-8-20(32)9-7-19/h2-11,13-14,16,32H,1,12,15H2
InChIKeyAFHWHTSEGWVPLH-UHFFFAOYSA-N
XLogP4.06
TPSA129.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate?
The IUPAC name of prop-2-enyl 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate (CID 25033242) is prop-2-enyl 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate.
What is the SMILES notation for prop-2-enyl 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate?
The canonical SMILES for prop-2-enyl 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate is C=CCOC(=O)c1cccc(-c2nc(COc3ccc4c(=O)n(-c5ccc(O)cc5)cnc4c3)no2)c1.
What is the InChIKey of prop-2-enyl 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate?
The InChIKey is AFHWHTSEGWVPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O6/c1-2-12-35-27(34)18-5-3-4-17(13-18)25-29-24(30-37-25)15-36-21-10-11-22-23(14-21)28-16-31(26(22)33)19-6-8-20(32)9-7-19/h2-11,13-14,16,32H,1,12,15H2.
What are the key properties of prop-2-enyl 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate?
prop-2-enyl 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate has a molecular weight of 496.48 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate is sourced from PubChem (CID 25033242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).