8-(4-chloro-2-cyclohexylphenoxy)-7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

C30H35ClN4O5 — CID 5134530

IUPAC8-(4-chloro-2-cyclohexylphenoxy)-7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCOc1ccc(Cn2c(Oc3ccc(Cl)cc3C3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC
InChIInChI=1S/C30H35ClN4O5/c1-5-38-24-14-12-19(16-25(24)39-6-2)18-35-26-27(33(3)30(37)34(4)28(26)36)32-29(35)40-23-15-13-21(31)17-22(23)20-10-8-7-9-11-20/h12-17,20H,5-11,18H2,1-4H3
InChIKeyQYKPXDWYCZEVHP-UHFFFAOYSA-N
MW567.09 g/mol
LogP5.77
Rot. Bonds9

About 8-(4-chloro-2-cyclohexylphenoxy)-7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-(4-chloro-2-cyclohexylphenoxy)-7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 5134530) has the molecular formula C30H35ClN4O5 and a molecular weight of 567.09 g/mol. Its IUPAC name is 8-(4-chloro-2-cyclohexylphenoxy)-7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(4-chloro-2-cyclohexylphenoxy)-7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID5134530
Molecular FormulaC30H35ClN4O5
Molecular Weight567.09 g/mol
Exact Mass566.23
IUPAC Name8-(4-chloro-2-cyclohexylphenoxy)-7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCOc1ccc(Cn2c(Oc3ccc(Cl)cc3C3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC
InChIInChI=1S/C30H35ClN4O5/c1-5-38-24-14-12-19(16-25(24)39-6-2)18-35-26-27(33(3)30(37)34(4)28(26)36)32-29(35)40-23-15-13-21(31)17-22(23)20-10-8-7-9-11-20/h12-17,20H,5-11,18H2,1-4H3
InChIKeyQYKPXDWYCZEVHP-UHFFFAOYSA-N
XLogP5.77
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.09
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-2-cyclohexylphenoxy)-7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(4-chloro-2-cyclohexylphenoxy)-7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 5134530) is 8-(4-chloro-2-cyclohexylphenoxy)-7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(4-chloro-2-cyclohexylphenoxy)-7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(4-chloro-2-cyclohexylphenoxy)-7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is CCOc1ccc(Cn2c(Oc3ccc(Cl)cc3C3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC.
What is the InChIKey of 8-(4-chloro-2-cyclohexylphenoxy)-7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is QYKPXDWYCZEVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O5/c1-5-38-24-14-12-19(16-25(24)39-6-2)18-35-26-27(33(3)30(37)34(4)28(26)36)32-29(35)40-23-15-13-21(31)17-22(23)20-10-8-7-9-11-20/h12-17,20H,5-11,18H2,1-4H3.
What are the key properties of 8-(4-chloro-2-cyclohexylphenoxy)-7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(4-chloro-2-cyclohexylphenoxy)-7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 567.09 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-2-cyclohexylphenoxy)-7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 5134530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).