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

C22H18Cl2N4O5 — CID 1026667

IUPACmethyl 4-[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H18Cl2N4O5/c1-26-18-17(19(29)27(2)22(26)31)28(11-12-4-9-15(23)16(24)10-12)21(25-18)33-14-7-5-13(6-8-14)20(30)32-3/h4-10H,11H2,1-3H3
InChIKeyLQYJWMMTMQUEAF-UHFFFAOYSA-N
MW489.32 g/mol
LogP3.37
Rot. Bonds5

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

methyl 4-[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate (PubChem CID 1026667) has the molecular formula C22H18Cl2N4O5 and a molecular weight of 489.32 g/mol. Its IUPAC name is methyl 4-[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
PubChem CID1026667
Molecular FormulaC22H18Cl2N4O5
Molecular Weight489.32 g/mol
Exact Mass488.07
IUPAC Namemethyl 4-[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H18Cl2N4O5/c1-26-18-17(19(29)27(2)22(26)31)28(11-12-4-9-15(23)16(24)10-12)21(25-18)33-14-7-5-13(6-8-14)20(30)32-3/h4-10H,11H2,1-3H3
InChIKeyLQYJWMMTMQUEAF-UHFFFAOYSA-N
XLogP3.37
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate?
The IUPAC name of methyl 4-[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate (CID 1026667) is methyl 4-[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate?
The canonical SMILES for methyl 4-[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate is COC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate?
The InChIKey is LQYJWMMTMQUEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O5/c1-26-18-17(19(29)27(2)22(26)31)28(11-12-4-9-15(23)16(24)10-12)21(25-18)33-14-7-5-13(6-8-14)20(30)32-3/h4-10H,11H2,1-3H3.
What are the key properties of methyl 4-[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate?
methyl 4-[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate has a molecular weight of 489.32 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate is sourced from PubChem (CID 1026667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).