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

C26H28N4O5 — CID 158062139

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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