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

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Related Compounds

2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid
CID 157313764
2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]acetic acid
CID 159660812
2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one
CID 157299235
ethyl 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenoxy]-3-methylbutanoate
CID 158062139
3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid
CID 159827350
2-(4-benzyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one
CID 159738998
3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
CID 160510067
2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]anilino]acetic acid;2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenoxy]acetic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;methane
CID 158891787
2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenoxy]acetic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid
CID 160586345
(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylpropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylpropanoic acid;(2R)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-propan-2-yloxyphenyl]-2-methylpropanoic acid;3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-propan-2-yloxyphenyl]-2-methylpropanoic acid;methyl 3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylpropanoate
CID 159935997
tert-butyl 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate
CID 157470707
3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxybenzoic acid
CID 154610039

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).