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

C65H61N13O13 — CID 158891787

IUPAC2-[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
SMILESC.CCOc1cc(-c2ccc(NCC(=O)O)cc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(OCC(=O)O)cc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cccc(CCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C22H20N4O4.C21H19N5O4.C21H18N4O5.CH4/c1-2-30-17-11-15(14-5-3-4-13(10-14)6-9-18(27)28)7-8-16(17)20-25-21-19(22(29)26-20)23-12-24-21;1-2-30-16-9-13(12-3-6-14(7-4-12)22-10-17(27)28)5-8-15(16)19-25-20-18(21(29)26-19)23-11-24-20;1-2-29-16-9-13(12-3-6-14(7-4-12)30-10-17(26)27)5-8-15(16)19-24-20-18(21(28)25-19)22-11-23-20;/h3-5,7-8,10-12H,2,6,9H2,1H3,(H,27,28)(H2,23,24,25,26,29);3-9,11,22H,2,10H2,1H3,(H,27,28)(H2,23,24,25,26,29);3-9,11H,2,10H2,1H3,(H,26,27)(H2,22,23,24,25,28);1H4
InChIKeyJEIFBWLOMNXXRU-UHFFFAOYSA-N
MW1232.28 g/mol
LogP9.75
Rot. Bonds21

About 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

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 (PubChem CID 158891787) has the molecular formula C65H61N13O13 and a molecular weight of 1232.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158891787
Molecular FormulaC65H61N13O13
Molecular Weight1232.28 g/mol
Exact Mass1231.45
IUPAC Name2-[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
SMILESC.CCOc1cc(-c2ccc(NCC(=O)O)cc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(OCC(=O)O)cc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cccc(CCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C22H20N4O4.C21H19N5O4.C21H18N4O5.CH4/c1-2-30-17-11-15(14-5-3-4-13(10-14)6-9-18(27)28)7-8-16(17)20-25-21-19(22(29)26-20)23-12-24-21;1-2-30-16-9-13(12-3-6-14(7-4-12)22-10-17(27)28)5-8-15(16)19-25-20-18(21(29)26-19)23-11-24-20;1-2-29-16-9-13(12-3-6-14(7-4-12)30-10-17(26)27)5-8-15(16)19-24-20-18(21(28)25-19)22-11-23-20;/h3-5,7-8,10-12H,2,6,9H2,1H3,(H,27,28)(H2,23,24,25,26,29);3-9,11,22H,2,10H2,1H3,(H,27,28)(H2,23,24,25,26,29);3-9,11H,2,10H2,1H3,(H,26,27)(H2,22,23,24,25,28);1H4
InChIKeyJEIFBWLOMNXXRU-UHFFFAOYSA-N
XLogP9.75
TPSA384.14 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001232.28
LogP ≤ 59.75
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Analyze 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 with MolForge

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Related Compounds

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
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
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
4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylbenzoic acid
CID 157259457
3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxypropanamide
CID 168747328
3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
CID 160510067
2-[[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]methyl]butanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylpropanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylprop-2-enoic acid;(Z)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylprop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid
CID 159446331
2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid
CID 157313764
2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyanilino]acetic acid
CID 154610189
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCOc1cc(-c2ccc(NCC(=O)O)cc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(OCC(=O)O)cc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cccc(CCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is JEIFBWLOMNXXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4.C21H19N5O4.C21H18N4O5.CH4/c1-2-30-17-11-15(14-5-3-4-13(10-14)6-9-18(27)28)7-8-16(17)20-25-21-19(22(29)26-20)23-12-24-21;1-2-30-16-9-13(12-3-6-14(7-4-12)22-10-17(27)28)5-8-15(16)19-25-20-18(21(29)26-19)23-11-24-20;1-2-29-16-9-13(12-3-6-14(7-4-12)30-10-17(26)27)5-8-15(16)19-24-20-18(21(28)25-19)22-11-23-20;/h3-5,7-8,10-12H,2,6,9H2,1H3,(H,27,28)(H2,23,24,25,26,29);3-9,11,22H,2,10H2,1H3,(H,27,28)(H2,23,24,25,26,29);3-9,11H,2,10H2,1H3,(H,26,27)(H2,22,23,24,25,28);1H4.
What are the key properties of 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?
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 has a molecular weight of 1232.28 g/mol, XLogP of 9.75, 21 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158891787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).