methyl 3-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate

C23H19FN4O4 — CID 46158868

IUPACmethyl 3-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate
SMILESC=CCn1c(=O)c2c(ncn2Cc2cccc(C(=O)OC)c2)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C23H19FN4O4/c1-3-11-27-21(29)19-20(28(23(27)31)18-9-7-17(24)8-10-18)25-14-26(19)13-15-5-4-6-16(12-15)22(30)32-2/h3-10,12,14H,1,11,13H2,2H3
InChIKeyKTXOUUYTQIWBBV-UHFFFAOYSA-N
MW434.43 g/mol
LogP2.51
Rot. Bonds6

About methyl 3-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate

methyl 3-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate (PubChem CID 46158868) has the molecular formula C23H19FN4O4 and a molecular weight of 434.43 g/mol. Its IUPAC name is methyl 3-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate
PubChem CID46158868
Molecular FormulaC23H19FN4O4
Molecular Weight434.43 g/mol
Exact Mass434.14
IUPAC Namemethyl 3-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate
SMILESC=CCn1c(=O)c2c(ncn2Cc2cccc(C(=O)OC)c2)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C23H19FN4O4/c1-3-11-27-21(29)19-20(28(23(27)31)18-9-7-17(24)8-10-18)25-14-26(19)13-15-5-4-6-16(12-15)22(30)32-2/h3-10,12,14H,1,11,13H2,2H3
InChIKeyKTXOUUYTQIWBBV-UHFFFAOYSA-N
XLogP2.51
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate
CID 46047182
7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047663
methyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate
CID 46062054
7-[(3-nitrophenyl)methyl]-3-phenyl-1-prop-2-enylpurine-2,6-dione
CID 42853089
3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 46062036
3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46061059
3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46061825
1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46061793
7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060732
1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
CID 46061280
ethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate
CID 93329532
3-(4-fluorophenyl)-1-propan-2-yl-7-prop-2-enylpurine-2,6-dione
CID 46047221

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate (CID 46158868) is methyl 3-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate is C=CCn1c(=O)c2c(ncn2Cc2cccc(C(=O)OC)c2)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of methyl 3-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate?
The InChIKey is KTXOUUYTQIWBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O4/c1-3-11-27-21(29)19-20(28(23(27)31)18-9-7-17(24)8-10-18)25-14-26(19)13-15-5-4-6-16(12-15)22(30)32-2/h3-10,12,14H,1,11,13H2,2H3.
What are the key properties of methyl 3-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate?
methyl 3-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate has a molecular weight of 434.43 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate is sourced from PubChem (CID 46158868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).