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

C22H19ClN4O3 — CID 46047415

IUPAC3-(3-chlorophenyl)-7-[(2-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2Cc2ccccc2OC)n(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C22H19ClN4O3/c1-3-11-26-21(28)19-20(27(22(26)29)17-9-6-8-16(23)12-17)24-14-25(19)13-15-7-4-5-10-18(15)30-2/h3-10,12,14H,1,11,13H2,2H3
InChIKeyJFLMDDFSLITRPM-UHFFFAOYSA-N
MW422.87 g/mol
LogP3.25
Rot. Bonds6

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

3-(3-chlorophenyl)-7-[(2-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione (PubChem CID 46047415) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-7-[(2-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-7-[(2-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
PubChem CID46047415
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name3-(3-chlorophenyl)-7-[(2-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2Cc2ccccc2OC)n(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C22H19ClN4O3/c1-3-11-26-21(28)19-20(27(22(26)29)17-9-6-8-16(23)12-17)24-14-25(19)13-15-7-4-5-10-18(15)30-2/h3-10,12,14H,1,11,13H2,2H3
InChIKeyJFLMDDFSLITRPM-UHFFFAOYSA-N
XLogP3.25
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047398
7-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-prop-2-enylpurine-2,6-dione
CID 46061729
3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-prop-2-enylpurine-2,6-dione
CID 46060885
3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione
CID 46061318
3-(3-chlorophenyl)-7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)purine-2,6-dione
CID 46061674
3-(4-methylphenyl)-7-[(2-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047463
7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047663
7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methoxyphenyl)purine-2,6-dione
CID 46061586
7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047594
1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione
CID 42863288
7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 46163703
7-[(3-nitrophenyl)methyl]-3-phenyl-1-prop-2-enylpurine-2,6-dione
CID 42853089

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-7-[(2-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione?
The IUPAC name of 3-(3-chlorophenyl)-7-[(2-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione (CID 46047415) is 3-(3-chlorophenyl)-7-[(2-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-7-[(2-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 3-(3-chlorophenyl)-7-[(2-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione is C=CCn1c(=O)c2c(ncn2Cc2ccccc2OC)n(-c2cccc(Cl)c2)c1=O.
What is the InChIKey of 3-(3-chlorophenyl)-7-[(2-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione?
The InChIKey is JFLMDDFSLITRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-3-11-26-21(28)19-20(27(22(26)29)17-9-6-8-16(23)12-17)24-14-25(19)13-15-7-4-5-10-18(15)30-2/h3-10,12,14H,1,11,13H2,2H3.
What are the key properties of 3-(3-chlorophenyl)-7-[(2-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione?
3-(3-chlorophenyl)-7-[(2-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione has a molecular weight of 422.87 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-7-[(2-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 46047415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).