methyl 2-{[3-(3-chlorophenyl)-2,6-dioxo-1-(prop-2-en-1-yl)-1,2,3,6-tetrahydro-7H-purin-7-yl]methyl}benzoate
Chemical Structure Depiction of
methyl 2-{[3-(3-chlorophenyl)-2,6-dioxo-1-(prop-2-en-1-yl)-1,2,3,6-tetrahydro-7H-purin-7-yl]methyl}benzoate
methyl 2-{[3-(3-chlorophenyl)-2,6-dioxo-1-(prop-2-en-1-yl)-1,2,3,6-tetrahydro-7H-purin-7-yl]methyl}benzoate
Compound characteristics
| Compound ID: | V016-6703 |
| Compound Name: | methyl 2-{[3-(3-chlorophenyl)-2,6-dioxo-1-(prop-2-en-1-yl)-1,2,3,6-tetrahydro-7H-purin-7-yl]methyl}benzoate |
| Molecular Weight: | 450.88 |
| Molecular Formula: | C23 H19 Cl N4 O4 |
| Salt: | not_available |
| Smiles: | COC(c1ccccc1Cn1cnc2c1C(N(CC=C)C(N2c1cccc(c1)[Cl])=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.5314 |
| logD: | 3.5314 |
| logSw: | -3.6536 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 63.698 |
| InChI Key: | JAZONECKQIDTRD-UHFFFAOYSA-N |