3-(3,5-dimethylphenyl)-1-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione

C28H26N4O5 — CID 45499997

IUPAC3-(3,5-dimethylphenyl)-1-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
SMILESCCOc1ccc(-c2noc(Cn3c(=O)n(-c4cc(C)cc(C)c4)c(=O)c4ccccc43)n2)cc1OC
InChIInChI=1S/C28H26N4O5/c1-5-36-23-11-10-19(15-24(23)35-4)26-29-25(37-30-26)16-31-22-9-7-6-8-21(22)27(33)32(28(31)34)20-13-17(2)12-18(3)14-20/h6-15H,5,16H2,1-4H3
InChIKeyDLSIHVHCNFTYQT-UHFFFAOYSA-N
MW498.54 g/mol
LogP4.27
Rot. Bonds7

About 3-(3,5-dimethylphenyl)-1-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione

3-(3,5-dimethylphenyl)-1-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione (PubChem CID 45499997) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-1-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-1-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
PubChem CID45499997
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC Name3-(3,5-dimethylphenyl)-1-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
SMILESCCOc1ccc(-c2noc(Cn3c(=O)n(-c4cc(C)cc(C)c4)c(=O)c4ccccc43)n2)cc1OC
InChIInChI=1S/C28H26N4O5/c1-5-36-23-11-10-19(15-24(23)35-4)26-29-25(37-30-26)16-31-22-9-7-6-8-21(22)27(33)32(28(31)34)20-13-17(2)12-18(3)14-20/h6-15H,5,16H2,1-4H3
InChIKeyDLSIHVHCNFTYQT-UHFFFAOYSA-N
XLogP4.27
TPSA101.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(4-ethylphenyl)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 53100937
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-dione
CID 30850020
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-ethylphenyl)quinazoline-2,4-dione
CID 53100932
3-(4-ethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 53043413
1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)quinazoline-2,4-dione
CID 30850214
3-butan-2-yl-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 53100980
5-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 50838334
1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylpropyl)quinazoline-2,4-dione
CID 30850052
3-cyclopropyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 131703502
4-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 30849359
3-[(2R)-butan-2-yl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]quinazoline-2,4-dione
CID 30850022
6-(3,4-dimethylphenyl)-2-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 27375132

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-1-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The IUPAC name of 3-(3,5-dimethylphenyl)-1-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione (CID 45499997) is 3-(3,5-dimethylphenyl)-1-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-1-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The canonical SMILES for 3-(3,5-dimethylphenyl)-1-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione is CCOc1ccc(-c2noc(Cn3c(=O)n(-c4cc(C)cc(C)c4)c(=O)c4ccccc43)n2)cc1OC.
What is the InChIKey of 3-(3,5-dimethylphenyl)-1-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The InChIKey is DLSIHVHCNFTYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-5-36-23-11-10-19(15-24(23)35-4)26-29-25(37-30-26)16-31-22-9-7-6-8-21(22)27(33)32(28(31)34)20-13-17(2)12-18(3)14-20/h6-15H,5,16H2,1-4H3.
What are the key properties of 3-(3,5-dimethylphenyl)-1-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
3-(3,5-dimethylphenyl)-1-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione has a molecular weight of 498.54 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-1-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 45499997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).