ethyl 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenoxy]-3-methylbutanoate

C26H28N4O5 — CID 158062139

IUPACethyl 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenoxy]-3-methylbutanoate
SMILESCCOC(=O)C(Oc1cccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OCC)c2)c1)C(C)C
InChIInChI=1S/C26H28N4O5/c1-5-33-20-13-17(10-11-19(20)23-29-24-21(25(31)30-23)27-14-28-24)16-8-7-9-18(12-16)35-22(15(3)4)26(32)34-6-2/h7-15,22H,5-6H2,1-4H3,(H2,27,28,29,30,31)
InChIKeyBTYJACNNCSWAPW-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.35
Rot. Bonds9

About ethyl 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenoxy]-3-methylbutanoate

ethyl 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenoxy]-3-methylbutanoate (PubChem CID 158062139) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is ethyl 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenoxy]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenoxy]-3-methylbutanoate
PubChem CID158062139
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Nameethyl 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenoxy]-3-methylbutanoate
SMILESCCOC(=O)C(Oc1cccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OCC)c2)c1)C(C)C
InChIInChI=1S/C26H28N4O5/c1-5-33-20-13-17(10-11-19(20)23-29-24-21(25(31)30-23)27-14-28-24)16-8-7-9-18(12-16)35-22(15(3)4)26(32)34-6-2/h7-15,22H,5-6H2,1-4H3,(H2,27,28,29,30,31)
InChIKeyBTYJACNNCSWAPW-UHFFFAOYSA-N
XLogP4.35
TPSA119.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenoxy]-3-methylbutanoate
CID 154661840
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
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
(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-[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
ethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate
CID 154610115
(2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2R)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenoxy]butanoic acid
CID 160761504
2-(4-benzyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one
CID 159738998
3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid
CID 159827350
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenoxy]-3-methylbutanoate?
The IUPAC name of ethyl 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenoxy]-3-methylbutanoate (CID 158062139) is ethyl 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenoxy]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenoxy]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenoxy]-3-methylbutanoate is CCOC(=O)C(Oc1cccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OCC)c2)c1)C(C)C.
What is the InChIKey of ethyl 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenoxy]-3-methylbutanoate?
The InChIKey is BTYJACNNCSWAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-5-33-20-13-17(10-11-19(20)23-29-24-21(25(31)30-23)27-14-28-24)16-8-7-9-18(12-16)35-22(15(3)4)26(32)34-6-2/h7-15,22H,5-6H2,1-4H3,(H2,27,28,29,30,31).
What are the key properties of ethyl 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenoxy]-3-methylbutanoate?
ethyl 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenoxy]-3-methylbutanoate has a molecular weight of 476.53 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenoxy]-3-methylbutanoate is sourced from PubChem (CID 158062139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).