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

C21H18N4O4 — CID 159660812

IUPAC2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]acetic acid
SMILESCCOc1cc(-c2cccc(CC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C21H18N4O4/c1-2-29-16-10-14(13-5-3-4-12(8-13)9-17(26)27)6-7-15(16)19-24-20-18(21(28)25-19)22-11-23-20/h3-8,10-11H,2,9H2,1H3,(H,26,27)(H2,22,23,24,25,28)
InChIKeyLGLYCPPOMQDHPU-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.01
Rot. Bonds6

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

2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]acetic acid (PubChem CID 159660812) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]acetic acid
PubChem CID159660812
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]acetic acid
SMILESCCOc1cc(-c2cccc(CC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C21H18N4O4/c1-2-29-16-10-14(13-5-3-4-12(8-13)9-17(26)27)6-7-15(16)19-24-20-18(21(28)25-19)22-11-23-20/h3-8,10-11H,2,9H2,1H3,(H,26,27)(H2,22,23,24,25,28)
InChIKeyLGLYCPPOMQDHPU-UHFFFAOYSA-N
XLogP3.01
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one
CID 157299235
4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylbenzoic acid
CID 157259457
2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid
CID 157313764
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
(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
2-(4-benzyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one
CID 159738998
ethyl 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenoxy]-3-methylbutanoate
CID 158062139
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
3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid
CID 159827350
ethyl 2-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetate
CID 154661975
3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid
CID 154610208
3-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid
CID 154661829

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]acetic acid (CID 159660812) is 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]acetic acid is CCOc1cc(-c2cccc(CC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]acetic acid?
The InChIKey is LGLYCPPOMQDHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-2-29-16-10-14(13-5-3-4-12(8-13)9-17(26)27)6-7-15(16)19-24-20-18(21(28)25-19)22-11-23-20/h3-8,10-11H,2,9H2,1H3,(H,26,27)(H2,22,23,24,25,28).
What are the key properties of 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]acetic acid?
2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]acetic acid has a molecular weight of 390.40 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 159660812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).