1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enyl-4aH-quinazolin-1-ium-2,4-dione

C23H23N4O4+ — CID 75118638

IUPAC1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enyl-4aH-quinazolin-1-ium-2,4-dione
SMILESC=CCN1C(=O)C2C=CC=CC2=[N+](Cc2nc(-c3ccc(OC(C)C)cc3)no2)C1=O
InChIInChI=1S/C23H23N4O4/c1-4-13-26-22(28)18-7-5-6-8-19(18)27(23(26)29)14-20-24-21(25-31-20)16-9-11-17(12-10-16)30-15(2)3/h4-12,15,18H,1,13-14H2,2-3H3/q+1
InChIKeyAKKFJOAIFJSHLZ-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.37
Rot. Bonds7

About 1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enyl-4aH-quinazolin-1-ium-2,4-dione

1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enyl-4aH-quinazolin-1-ium-2,4-dione (PubChem CID 75118638) has the molecular formula C23H23N4O4+ and a molecular weight of 419.46 g/mol. Its IUPAC name is 1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enyl-4aH-quinazolin-1-ium-2,4-dione.

Molecular Properties

Compound Name1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enyl-4aH-quinazolin-1-ium-2,4-dione
PubChem CID75118638
Molecular FormulaC23H23N4O4+
Molecular Weight419.46 g/mol
Exact Mass419.17
IUPAC Name1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enyl-4aH-quinazolin-1-ium-2,4-dione
SMILESC=CCN1C(=O)C2C=CC=CC2=[N+](Cc2nc(-c3ccc(OC(C)C)cc3)no2)C1=O
InChIInChI=1S/C23H23N4O4/c1-4-13-26-22(28)18-7-5-6-8-19(18)27(23(26)29)14-20-24-21(25-31-20)16-9-11-17(12-10-16)30-15(2)3/h4-12,15,18H,1,13-14H2,2-3H3/q+1
InChIKeyAKKFJOAIFJSHLZ-UHFFFAOYSA-N
XLogP3.37
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-butan-2-yl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione
CID 74610217
1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4aH-quinazolin-1-ium-2,4-dione
CID 75118631
3-[(4-methylphenyl)methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4aH-quinazolin-1-ium-2,4-dione
CID 75271834
3-butan-2-yl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione
CID 74610259
3-(2,5-dimethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione
CID 156591373
3-ethyl-1-(naphthalen-1-ylmethyl)-4aH-quinazolin-1-ium-2,4-dione
CID 78601437
(3aS,6aS)-5-(4-methylphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98257127
7-tert-butyl-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 45498717
3-[(4-fluorophenyl)methyl]-6-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 45499208
2-methyl-5-(4-propan-2-yloxyphenyl)-3-prop-2-enylimidazol-4-amine
CID 62224890
3-(furan-2-ylmethyl)-1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 45498978
(3aS,6aR)-5-(3,5-dimethoxyphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 30849971

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enyl-4aH-quinazolin-1-ium-2,4-dione?
The IUPAC name of 1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enyl-4aH-quinazolin-1-ium-2,4-dione (CID 75118638) is 1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enyl-4aH-quinazolin-1-ium-2,4-dione.
What is the SMILES notation for 1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enyl-4aH-quinazolin-1-ium-2,4-dione?
The canonical SMILES for 1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enyl-4aH-quinazolin-1-ium-2,4-dione is C=CCN1C(=O)C2C=CC=CC2=[N+](Cc2nc(-c3ccc(OC(C)C)cc3)no2)C1=O.
What is the InChIKey of 1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enyl-4aH-quinazolin-1-ium-2,4-dione?
The InChIKey is AKKFJOAIFJSHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N4O4/c1-4-13-26-22(28)18-7-5-6-8-19(18)27(23(26)29)14-20-24-21(25-31-20)16-9-11-17(12-10-16)30-15(2)3/h4-12,15,18H,1,13-14H2,2-3H3/q+1.
What are the key properties of 1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enyl-4aH-quinazolin-1-ium-2,4-dione?
1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enyl-4aH-quinazolin-1-ium-2,4-dione has a molecular weight of 419.46 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enyl-4aH-quinazolin-1-ium-2,4-dione is sourced from PubChem (CID 75118638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).