7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-(2-nitroethenyl)phenoxy]-1,3-dimethylpurine-2,6-dione

C23H19Cl2N5O6 — CID 3599771

IUPAC7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-(2-nitroethenyl)phenoxy]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cc(C=C[N+](=O)[O-])ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H19Cl2N5O6/c1-27-20-19(21(31)28(2)23(27)32)29(12-14-5-6-15(24)11-16(14)25)22(26-20)36-17-7-4-13(8-9-30(33)34)10-18(17)35-3/h4-11H,12H2,1-3H3
InChIKeyHLGIBZSXULYSEM-UHFFFAOYSA-N
MW532.34 g/mol
LogP3.84
Rot. Bonds7

About 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-(2-nitroethenyl)phenoxy]-1,3-dimethylpurine-2,6-dione

7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-(2-nitroethenyl)phenoxy]-1,3-dimethylpurine-2,6-dione (PubChem CID 3599771) has the molecular formula C23H19Cl2N5O6 and a molecular weight of 532.34 g/mol. Its IUPAC name is 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-(2-nitroethenyl)phenoxy]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-(2-nitroethenyl)phenoxy]-1,3-dimethylpurine-2,6-dione
PubChem CID3599771
Molecular FormulaC23H19Cl2N5O6
Molecular Weight532.34 g/mol
Exact Mass531.07
IUPAC Name7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-(2-nitroethenyl)phenoxy]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cc(C=C[N+](=O)[O-])ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H19Cl2N5O6/c1-27-20-19(21(31)28(2)23(27)32)29(12-14-5-6-15(24)11-16(14)25)22(26-20)36-17-7-4-13(8-9-30(33)34)10-18(17)35-3/h4-11H,12H2,1-3H3
InChIKeyHLGIBZSXULYSEM-UHFFFAOYSA-N
XLogP3.84
TPSA123.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-(2-nitroethenyl)phenoxy]-1,3-dimethylpurine-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

Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-(2-nitroethenyl)phenoxy]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-(2-nitroethenyl)phenoxy]-1,3-dimethylpurine-2,6-dione (CID 3599771) is 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-(2-nitroethenyl)phenoxy]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-(2-nitroethenyl)phenoxy]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-(2-nitroethenyl)phenoxy]-1,3-dimethylpurine-2,6-dione is COc1cc(C=C[N+](=O)[O-])ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-(2-nitroethenyl)phenoxy]-1,3-dimethylpurine-2,6-dione?
The InChIKey is HLGIBZSXULYSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5O6/c1-27-20-19(21(31)28(2)23(27)32)29(12-14-5-6-15(24)11-16(14)25)22(26-20)36-17-7-4-13(8-9-30(33)34)10-18(17)35-3/h4-11H,12H2,1-3H3.
What are the key properties of 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-(2-nitroethenyl)phenoxy]-1,3-dimethylpurine-2,6-dione?
7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-(2-nitroethenyl)phenoxy]-1,3-dimethylpurine-2,6-dione has a molecular weight of 532.34 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dichlorophenyl)methyl]-8-[2-methoxy-4-(2-nitroethenyl)phenoxy]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3599771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).