3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione

C23H19ClN4O4 — CID 46061318

IUPAC3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2CC(=O)c2cccc(OC)c2)n(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C23H19ClN4O4/c1-3-10-27-22(30)20-21(28(23(27)31)17-8-5-7-16(24)12-17)25-14-26(20)13-19(29)15-6-4-9-18(11-15)32-2/h3-9,11-12,14H,1,10,13H2,2H3
InChIKeyOOJCUNGVEHSSGJ-UHFFFAOYSA-N
MW450.88 g/mol
LogP3.08
Rot. Bonds7

About 3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione

3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione (PubChem CID 46061318) has the molecular formula C23H19ClN4O4 and a molecular weight of 450.88 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione
PubChem CID46061318
Molecular FormulaC23H19ClN4O4
Molecular Weight450.88 g/mol
Exact Mass450.11
IUPAC Name3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2CC(=O)c2cccc(OC)c2)n(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C23H19ClN4O4/c1-3-10-27-22(30)20-21(28(23(27)31)17-8-5-7-16(24)12-17)25-14-26(20)13-19(29)15-6-4-9-18(11-15)32-2/h3-9,11-12,14H,1,10,13H2,2H3
InChIKeyOOJCUNGVEHSSGJ-UHFFFAOYSA-N
XLogP3.08
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 42862842
3-(3-chlorophenyl)-7-[(2-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047415
7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047663
1-ethyl-3-(2-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]purine-2,6-dione
CID 46061385
ethyl (2R)-2-[3-(3-methoxyphenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate
CID 93329663
3-(3-chlorophenyl)-1-(2-methylpropyl)-7-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]purine-2,6-dione
CID 42863277
3-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047398
3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061463
3-(2-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990503
3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-methylpropyl)purine-2,6-dione
CID 42862891
3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-prop-2-enylpurine-2,6-dione
CID 46060885
1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 46061582

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione?
The IUPAC name of 3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione (CID 46061318) is 3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione is C=CCn1c(=O)c2c(ncn2CC(=O)c2cccc(OC)c2)n(-c2cccc(Cl)c2)c1=O.
What is the InChIKey of 3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione?
The InChIKey is OOJCUNGVEHSSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4/c1-3-10-27-22(30)20-21(28(23(27)31)17-8-5-7-16(24)12-17)25-14-26(20)13-19(29)15-6-4-9-18(11-15)32-2/h3-9,11-12,14H,1,10,13H2,2H3.
What are the key properties of 3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione?
3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione has a molecular weight of 450.88 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 46061318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).