3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylpropanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylprop-2-enoic acid;(2S)-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-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid

C130H134N22O25 — CID 158247822

IUPAC3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylpropanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylprop-2-enoic acid;(2S)-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-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
SMILESCCOc1cc(-c2ccc(OC(C)C)c(C[C@H](C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(OC)c(/C=C(\C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(OC)c(CC(C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(OCCN3CCCC3)c(/C=C/C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(OCCN3CCCC3)c(CCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C28H31N5O5.C28H29N5O5.C26H28N4O5.C24H24N4O5.C24H22N4O5/c2*1-2-37-23-16-19(5-8-21(23)26-31-27-25(28(36)32-26)29-17-30-27)18-6-9-22(20(15-18)7-10-24(34)35)38-14-13-33-11-3-4-12-33;1-5-34-21-12-17(6-8-19(21)23-29-24-22(25(31)30-23)27-13-28-24)16-7-9-20(35-14(2)3)18(11-16)10-15(4)26(32)33;2*1-4-33-19-11-15(14-6-8-18(32-3)16(10-14)9-13(2)24(30)31)5-7-17(19)21-27-22-20(23(29)28-21)25-12-26-22/h5-6,8-9,15-17H,2-4,7,10-14H2,1H3,(H,34,35)(H2,29,30,31,32,36);5-10,15-17H,2-4,11-14H2,1H3,(H,34,35)(H2,29,30,31,32,36);6-9,11-15H,5,10H2,1-4H3,(H,32,33)(H2,27,28,29,30,31);5-8,10-13H,4,9H2,1-3H3,(H,30,31)(H2,25,26,27,28,29);5-12H,4H2,1-3H3,(H,30,31)(H2,25,26,27,28,29)/b;10-7+;;;13-9+/t;;15-;;/m..0../s1
InChIKeyGGIONWWLCMIFSF-VGLPNZIOSA-N
MW2404.63 g/mol
LogP19.78
Rot. Bonds45

About 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylpropanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylprop-2-enoic acid;(2S)-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-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid

3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylpropanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylprop-2-enoic acid;(2S)-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-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid (PubChem CID 158247822) has the molecular formula C130H134N22O25 and a molecular weight of 2404.63 g/mol. Its IUPAC name is 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylpropanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylprop-2-enoic acid;(2S)-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-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylpropanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylprop-2-enoic acid;(2S)-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-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
PubChem CID158247822
Molecular FormulaC130H134N22O25
Molecular Weight2404.63 g/mol
Exact Mass2402.99
IUPAC Name3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylpropanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylprop-2-enoic acid;(2S)-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-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
SMILESCCOc1cc(-c2ccc(OC(C)C)c(C[C@H](C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(OC)c(/C=C(\C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(OC)c(CC(C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(OCCN3CCCC3)c(/C=C/C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(OCCN3CCCC3)c(CCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C28H31N5O5.C28H29N5O5.C26H28N4O5.C24H24N4O5.C24H22N4O5/c2*1-2-37-23-16-19(5-8-21(23)26-31-27-25(28(36)32-26)29-17-30-27)18-6-9-22(20(15-18)7-10-24(34)35)38-14-13-33-11-3-4-12-33;1-5-34-21-12-17(6-8-19(21)23-29-24-22(25(31)30-23)27-13-28-24)16-7-9-20(35-14(2)3)18(11-16)10-15(4)26(32)33;2*1-4-33-19-11-15(14-6-8-18(32-3)16(10-14)9-13(2)24(30)31)5-7-17(19)21-27-22-20(23(29)28-21)25-12-26-22/h5-6,8-9,15-17H,2-4,7,10-14H2,1H3,(H,34,35)(H2,29,30,31,32,36);5-10,15-17H,2-4,11-14H2,1H3,(H,34,35)(H2,29,30,31,32,36);6-9,11-15H,5,10H2,1-4H3,(H,32,33)(H2,27,28,29,30,31);5-8,10-13H,4,9H2,1-3H3,(H,30,31)(H2,25,26,27,28,29);5-12H,4H2,1-3H3,(H,30,31)(H2,25,26,27,28,29)/b;10-7+;;;13-9+/t;;15-;;/m..0../s1
InChIKeyGGIONWWLCMIFSF-VGLPNZIOSA-N
XLogP19.78
TPSA657.43 Ų
H-Bond Donors15
H-Bond Acceptors32
Rotatable Bonds45
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002404.63
LogP ≤ 519.78
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylpropanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylprop-2-enoic acid;(2S)-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-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid with MolForge

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Related Compounds

3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;bis((E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid);3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylphenyl]propanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid;bis((E)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(3-pyrrolidin-1-ylpropyl)phenyl]prop-2-enoic acid)
CID 163702932
3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
CID 160510067
(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-[[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
3-[5-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropanoic acid;ethane
CID 154661874
3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;(E)-3-[3-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(dimethylamino)ethoxy]-3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]prop-2-enoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;methane
CID 163931260
5-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;(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 157299234
3-[3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;5-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic acid;4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-(dimethylamino)propoxy]-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]benzoic acid;2-[2-ethoxy-4-(3-ethylphenyl)phenyl]-1,7-dihydropurin-6-one;4-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]butanoic 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;4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid
CID 163421820
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-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
CID 154610010
2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]acetic acid
CID 159660812
4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylbenzoic acid
CID 157259457

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylpropanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylprop-2-enoic acid;(2S)-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-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylpropanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylprop-2-enoic acid;(2S)-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-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid (CID 158247822) is 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylpropanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylprop-2-enoic acid;(2S)-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-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylpropanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylprop-2-enoic acid;(2S)-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-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylpropanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylprop-2-enoic acid;(2S)-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-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid is CCOc1cc(-c2ccc(OC(C)C)c(C[C@H](C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(OC)c(/C=C(\C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(OC)c(CC(C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(OCCN3CCCC3)c(/C=C/C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(OCCN3CCCC3)c(CCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylpropanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylprop-2-enoic acid;(2S)-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-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is GGIONWWLCMIFSF-VGLPNZIOSA-N. The full InChI is InChI=1S/C28H31N5O5.C28H29N5O5.C26H28N4O5.C24H24N4O5.C24H22N4O5/c2*1-2-37-23-16-19(5-8-21(23)26-31-27-25(28(36)32-26)29-17-30-27)18-6-9-22(20(15-18)7-10-24(34)35)38-14-13-33-11-3-4-12-33;1-5-34-21-12-17(6-8-19(21)23-29-24-22(25(31)30-23)27-13-28-24)16-7-9-20(35-14(2)3)18(11-16)10-15(4)26(32)33;2*1-4-33-19-11-15(14-6-8-18(32-3)16(10-14)9-13(2)24(30)31)5-7-17(19)21-27-22-20(23(29)28-21)25-12-26-22/h5-6,8-9,15-17H,2-4,7,10-14H2,1H3,(H,34,35)(H2,29,30,31,32,36);5-10,15-17H,2-4,11-14H2,1H3,(H,34,35)(H2,29,30,31,32,36);6-9,11-15H,5,10H2,1-4H3,(H,32,33)(H2,27,28,29,30,31);5-8,10-13H,4,9H2,1-3H3,(H,30,31)(H2,25,26,27,28,29);5-12H,4H2,1-3H3,(H,30,31)(H2,25,26,27,28,29)/b;10-7+;;;13-9+/t;;15-;;/m..0../s1.
What are the key properties of 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylpropanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylprop-2-enoic acid;(2S)-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-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid?
3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylpropanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylprop-2-enoic acid;(2S)-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-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 2404.63 g/mol, XLogP of 19.78, 45 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylpropanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxyphenyl]-2-methylprop-2-enoic acid;(2S)-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-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;(E)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 158247822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).