methyl 4-[7-[(2-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate

C22H18ClFN4O5 — CID 1272384

IUPACmethyl 4-[7-[(2-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C22H18ClFN4O5/c1-26-18-17(19(29)27(2)22(26)31)28(11-13-4-7-14(24)10-16(13)23)21(25-18)33-15-8-5-12(6-9-15)20(30)32-3/h4-10H,11H2,1-3H3
InChIKeyKMEZUNUODFSZJR-UHFFFAOYSA-N
MW472.86 g/mol
LogP2.85
Rot. Bonds5

About methyl 4-[7-[(2-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate

methyl 4-[7-[(2-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate (PubChem CID 1272384) has the molecular formula C22H18ClFN4O5 and a molecular weight of 472.86 g/mol. Its IUPAC name is methyl 4-[7-[(2-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[7-[(2-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
PubChem CID1272384
Molecular FormulaC22H18ClFN4O5
Molecular Weight472.86 g/mol
Exact Mass472.09
IUPAC Namemethyl 4-[7-[(2-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C22H18ClFN4O5/c1-26-18-17(19(29)27(2)22(26)31)28(11-13-4-7-14(24)10-16(13)23)21(25-18)33-15-8-5-12(6-9-15)20(30)32-3/h4-10H,11H2,1-3H3
InChIKeyKMEZUNUODFSZJR-UHFFFAOYSA-N
XLogP2.85
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.86
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[7-[(2-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate 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 methyl 4-[7-[(2-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate?
The IUPAC name of methyl 4-[7-[(2-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate (CID 1272384) is methyl 4-[7-[(2-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[7-[(2-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate?
The canonical SMILES for methyl 4-[7-[(2-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate is COC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2Cl)cc1.
What is the InChIKey of methyl 4-[7-[(2-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate?
The InChIKey is KMEZUNUODFSZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O5/c1-26-18-17(19(29)27(2)22(26)31)28(11-13-4-7-14(24)10-16(13)23)21(25-18)33-15-8-5-12(6-9-15)20(30)32-3/h4-10H,11H2,1-3H3.
What are the key properties of methyl 4-[7-[(2-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate?
methyl 4-[7-[(2-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate has a molecular weight of 472.86 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-[(2-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate is sourced from PubChem (CID 1272384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).