4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylbenzoic acid

C21H18N4O4 — CID 157259457

IUPAC4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylbenzoic acid
SMILESCCOc1cc(-c2ccc(C(=O)O)c(C)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C21H18N4O4/c1-3-29-16-9-13(12-4-6-14(21(27)28)11(2)8-12)5-7-15(16)18-24-19-17(20(26)25-18)22-10-23-19/h4-10H,3H2,1-2H3,(H,27,28)(H2,22,23,24,25,26)
InChIKeyJPQLUFIIJRSPPJ-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.39
Rot. Bonds5

About 4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylbenzoic acid

4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylbenzoic acid (PubChem CID 157259457) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylbenzoic acid
PubChem CID157259457
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylbenzoic acid
SMILESCCOc1cc(-c2ccc(C(=O)O)c(C)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C21H18N4O4/c1-3-29-16-9-13(12-4-6-14(21(27)28)11(2)8-12)5-7-15(16)18-24-19-17(20(26)25-18)22-10-23-19/h4-10H,3H2,1-2H3,(H,27,28)(H2,22,23,24,25,26)
InChIKeyJPQLUFIIJRSPPJ-UHFFFAOYSA-N
XLogP3.39
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylbenzoic acid 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 4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylbenzoic acid?
The IUPAC name of 4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylbenzoic acid (CID 157259457) is 4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylbenzoic acid is CCOc1cc(-c2ccc(C(=O)O)c(C)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylbenzoic acid?
The InChIKey is JPQLUFIIJRSPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-3-29-16-9-13(12-4-6-14(21(27)28)11(2)8-12)5-7-15(16)18-24-19-17(20(26)25-18)22-10-23-19/h4-10H,3H2,1-2H3,(H,27,28)(H2,22,23,24,25,26).
What are the key properties of 4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylbenzoic acid?
4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylbenzoic acid has a molecular weight of 390.40 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 157259457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).