ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methylphenyl]prop-2-enoate;ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-3-methylphenyl]prop-2-enoate;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid;methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate

C98H76FNO19S4 — CID 157171819

IUPACethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methylphenyl]prop-2-enoate;ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-3-methylphenyl]prop-2-enoate;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid;methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)c(C)c1.CCOC(=O)/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1C.COC(=O)/C=C/c1ccc(Oc2c(-c3ccc(F)cc3)sc3cc(O)ccc23)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cn1
InChIInChI=1S/2C26H22O5S.C24H17FO4S.C22H15NO5S/c1-3-30-24(29)13-5-17-4-12-22(16(2)14-17)31-25-21-11-10-20(28)15-23(21)32-26(25)18-6-8-19(27)9-7-18;1-3-30-24(29)13-7-17-6-11-21(14-16(17)2)31-25-22-12-10-20(28)15-23(22)32-26(25)18-4-8-19(27)9-5-18;1-28-22(27)13-4-15-2-10-19(11-3-15)29-23-20-12-9-18(26)14-21(20)30-24(23)16-5-7-17(25)8-6-16;24-15-5-1-13(2-6-15)22-21(18-9-7-16(25)11-19(18)29-22)28-17-8-3-14(23-12-17)4-10-20(26)27/h2*4-15,27-28H,3H2,1-2H3;2-14,26H,1H3;1-12,24-25H,(H,26,27)/b13-5+;13-7+;13-4+;10-4+
InChIKeyANOARHBICUHMMH-YKURMRIBSA-N
MW1718.94 g/mol
LogP24.97
Rot. Bonds22

About ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methylphenyl]prop-2-enoate;ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-3-methylphenyl]prop-2-enoate;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid;methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methylphenyl]prop-2-enoate;ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-3-methylphenyl]prop-2-enoate;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid;methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (PubChem CID 157171819) has the molecular formula C98H76FNO19S4 and a molecular weight of 1718.94 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methylphenyl]prop-2-enoate;ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-3-methylphenyl]prop-2-enoate;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid;methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methylphenyl]prop-2-enoate;ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-3-methylphenyl]prop-2-enoate;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid;methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
PubChem CID157171819
Molecular FormulaC98H76FNO19S4
Molecular Weight1718.94 g/mol
Exact Mass1717.39
IUPAC Nameethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methylphenyl]prop-2-enoate;ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-3-methylphenyl]prop-2-enoate;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid;methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)c(C)c1.CCOC(=O)/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1C.COC(=O)/C=C/c1ccc(Oc2c(-c3ccc(F)cc3)sc3cc(O)ccc23)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cn1
InChIInChI=1S/2C26H22O5S.C24H17FO4S.C22H15NO5S/c1-3-30-24(29)13-5-17-4-12-22(16(2)14-17)31-25-21-11-10-20(28)15-23(21)32-26(25)18-6-8-19(27)9-7-18;1-3-30-24(29)13-7-17-6-11-21(14-16(17)2)31-25-22-12-10-20(28)15-23(22)32-26(25)18-4-8-19(27)9-5-18;1-28-22(27)13-4-15-2-10-19(11-3-15)29-23-20-12-9-18(26)14-21(20)30-24(23)16-5-7-17(25)8-6-16;24-15-5-1-13(2-6-15)22-21(18-9-7-16(25)11-19(18)29-22)28-17-8-3-14(23-12-17)4-10-20(26)27/h2*4-15,27-28H,3H2,1-2H3;2-14,26H,1H3;1-12,24-25H,(H,26,27)/b13-5+;13-7+;13-4+;10-4+
InChIKeyANOARHBICUHMMH-YKURMRIBSA-N
XLogP24.97
TPSA307.62 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001718.94
LogP ≤ 524.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methylphenyl]prop-2-enoate;ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-3-methylphenyl]prop-2-enoate;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid;methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methylphenyl]prop-2-enoate;ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-3-methylphenyl]prop-2-enoate;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid;methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methylphenyl]prop-2-enoate;ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-3-methylphenyl]prop-2-enoate;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid;methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (CID 157171819) is ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methylphenyl]prop-2-enoate;ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-3-methylphenyl]prop-2-enoate;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid;methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methylphenyl]prop-2-enoate;ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-3-methylphenyl]prop-2-enoate;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid;methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methylphenyl]prop-2-enoate;ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-3-methylphenyl]prop-2-enoate;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid;methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)c(C)c1.CCOC(=O)/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1C.COC(=O)/C=C/c1ccc(Oc2c(-c3ccc(F)cc3)sc3cc(O)ccc23)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cn1.
What is the InChIKey of ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methylphenyl]prop-2-enoate;ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-3-methylphenyl]prop-2-enoate;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid;methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The InChIKey is ANOARHBICUHMMH-YKURMRIBSA-N. The full InChI is InChI=1S/2C26H22O5S.C24H17FO4S.C22H15NO5S/c1-3-30-24(29)13-5-17-4-12-22(16(2)14-17)31-25-21-11-10-20(28)15-23(21)32-26(25)18-6-8-19(27)9-7-18;1-3-30-24(29)13-7-17-6-11-21(14-16(17)2)31-25-22-12-10-20(28)15-23(22)32-26(25)18-4-8-19(27)9-5-18;1-28-22(27)13-4-15-2-10-19(11-3-15)29-23-20-12-9-18(26)14-21(20)30-24(23)16-5-7-17(25)8-6-16;24-15-5-1-13(2-6-15)22-21(18-9-7-16(25)11-19(18)29-22)28-17-8-3-14(23-12-17)4-10-20(26)27/h2*4-15,27-28H,3H2,1-2H3;2-14,26H,1H3;1-12,24-25H,(H,26,27)/b13-5+;13-7+;13-4+;10-4+.
What are the key properties of ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methylphenyl]prop-2-enoate;ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-3-methylphenyl]prop-2-enoate;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid;methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methylphenyl]prop-2-enoate;ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-3-methylphenyl]prop-2-enoate;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid;methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate has a molecular weight of 1718.94 g/mol, XLogP of 24.97, 22 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methylphenyl]prop-2-enoate;ethyl (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-3-methylphenyl]prop-2-enoate;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid;methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 157171819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).