1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)quinazoline-2,4-dione

C27H24N4O4 — CID 30850214

IUPAC1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)quinazoline-2,4-dione
SMILESCCOc1ccc(-c2noc(Cn3c(=O)n(CCc4ccccc4)c(=O)c4ccccc43)n2)cc1
InChIInChI=1S/C27H24N4O4/c1-2-34-21-14-12-20(13-15-21)25-28-24(35-29-25)18-31-23-11-7-6-10-22(23)26(32)30(27(31)33)17-16-19-8-4-3-5-9-19/h3-15H,2,16-18H2,1H3
InChIKeyMPHWZKDKJMOYQW-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.90
Rot. Bonds8

About 1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)quinazoline-2,4-dione

1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)quinazoline-2,4-dione (PubChem CID 30850214) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)quinazoline-2,4-dione
PubChem CID30850214
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)quinazoline-2,4-dione
SMILESCCOc1ccc(-c2noc(Cn3c(=O)n(CCc4ccccc4)c(=O)c4ccccc43)n2)cc1
InChIInChI=1S/C27H24N4O4/c1-2-34-21-14-12-20(13-15-21)25-28-24(35-29-25)18-31-23-11-7-6-10-22(23)26(32)30(27(31)33)17-16-19-8-4-3-5-9-19/h3-15H,2,16-18H2,1H3
InChIKeyMPHWZKDKJMOYQW-UHFFFAOYSA-N
XLogP3.90
TPSA92.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)quinazoline-2,4-dione?
The IUPAC name of 1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)quinazoline-2,4-dione (CID 30850214) is 1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)quinazoline-2,4-dione.
What is the SMILES notation for 1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)quinazoline-2,4-dione?
The canonical SMILES for 1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)quinazoline-2,4-dione is CCOc1ccc(-c2noc(Cn3c(=O)n(CCc4ccccc4)c(=O)c4ccccc43)n2)cc1.
What is the InChIKey of 1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)quinazoline-2,4-dione?
The InChIKey is MPHWZKDKJMOYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-2-34-21-14-12-20(13-15-21)25-28-24(35-29-25)18-31-23-11-7-6-10-22(23)26(32)30(27(31)33)17-16-19-8-4-3-5-9-19/h3-15H,2,16-18H2,1H3.
What are the key properties of 1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)quinazoline-2,4-dione?
1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)quinazoline-2,4-dione has a molecular weight of 468.51 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)quinazoline-2,4-dione is sourced from PubChem (CID 30850214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).