4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid

C18H20N4O6 — CID 175110659

IUPAC4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H20N4O6/c1-20-15-14(16(23)21(2)18(20)26)22(10-19-15)7-4-8-28-12-6-5-11(17(24)25)9-13(12)27-3/h5-6,9-10H,4,7-8H2,1-3H3,(H,24,25)
InChIKeyFYECHHQAFPPXJV-UHFFFAOYSA-N
MW388.38 g/mol
LogP0.61
Rot. Bonds7

About 4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid

4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid (PubChem CID 175110659) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is 4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid
PubChem CID175110659
Molecular FormulaC18H20N4O6
Molecular Weight388.38 g/mol
Exact Mass388.14
IUPAC Name4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H20N4O6/c1-20-15-14(16(23)21(2)18(20)26)22(10-19-15)7-4-8-28-12-6-5-11(17(24)25)9-13(12)27-3/h5-6,9-10H,4,7-8H2,1-3H3,(H,24,25)
InChIKeyFYECHHQAFPPXJV-UHFFFAOYSA-N
XLogP0.61
TPSA117.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione
CID 10835498
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide
CID 3054253
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1387162
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid
CID 61494840
N-[(2,5-dimethoxyphenyl)methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 33103949
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 18195122
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 32961402
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
7-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 3040797

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid?
The IUPAC name of 4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid (CID 175110659) is 4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid?
The canonical SMILES for 4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1OCCCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid?
The InChIKey is FYECHHQAFPPXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6/c1-20-15-14(16(23)21(2)18(20)26)22(10-19-15)7-4-8-28-12-6-5-11(17(24)25)9-13(12)27-3/h5-6,9-10H,4,7-8H2,1-3H3,(H,24,25).
What are the key properties of 4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid?
4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid has a molecular weight of 388.38 g/mol, XLogP of 0.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 175110659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).