[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C21H18N4O5 — CID 135831612

IUPAC[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCOc1cccc(-c2noc(COC(=O)CCc3nc4ccccc4c(=O)[nH]3)n2)c1
InChIInChI=1S/C21H18N4O5/c1-28-14-6-4-5-13(11-14)20-24-18(30-25-20)12-29-19(26)10-9-17-22-16-8-3-2-7-15(16)21(27)23-17/h2-8,11H,9-10,12H2,1H3,(H,22,23,27)
InChIKeyTVNXTTXAVFSDAU-UHFFFAOYSA-N
MW406.40 g/mol
LogP2.66
Rot. Bonds7

About [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135831612) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135831612
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCOc1cccc(-c2noc(COC(=O)CCc3nc4ccccc4c(=O)[nH]3)n2)c1
InChIInChI=1S/C21H18N4O5/c1-28-14-6-4-5-13(11-14)20-24-18(30-25-20)12-29-19(26)10-9-17-22-16-8-3-2-7-15(16)21(27)23-17/h2-8,11H,9-10,12H2,1H3,(H,22,23,27)
InChIKeyTVNXTTXAVFSDAU-UHFFFAOYSA-N
XLogP2.66
TPSA120.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55424398
(4-oxo-3H-quinazolin-2-yl)methyl 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 135815771
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxoquinazolin-3-yl)acetate
CID 7994878
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-methylphenoxy)propanoate
CID 55316530
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-methoxyphenyl)sulfanylacetate
CID 8550796
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-quinolin-2-ylpropanoate
CID 31648017
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135543298
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782954
3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-naphthalen-1-ylpropanamide
CID 100760326
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831778
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,6-dimethylquinoline-4-carboxylate
CID 18085554
3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 2041528

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135831612) is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate is COc1cccc(-c2noc(COC(=O)CCc3nc4ccccc4c(=O)[nH]3)n2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is TVNXTTXAVFSDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-28-14-6-4-5-13(11-14)20-24-18(30-25-20)12-29-19(26)10-9-17-22-16-8-3-2-7-15(16)21(27)23-17/h2-8,11H,9-10,12H2,1H3,(H,22,23,27).
What are the key properties of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 406.40 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135831612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).