(E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methoxyphenyl]prop-2-enoic acid

C24H18O6S — CID 78323010

IUPAC(E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)ccc1/C=C/C(=O)O
InChIInChI=1S/C24H18O6S/c1-29-20-13-18(9-4-14(20)5-11-22(27)28)30-23-19-10-8-17(26)12-21(19)31-24(23)15-2-6-16(25)7-3-15/h2-13,25-26H,1H3,(H,27,28)/b11-5+
InChIKeyYRZJZZYDSIXSAU-VZUCSPMQSA-N
MW434.47 g/mol
LogP5.88
Rot. Bonds6

About (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methoxyphenyl]prop-2-enoic acid

(E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methoxyphenyl]prop-2-enoic acid (PubChem CID 78323010) has the molecular formula C24H18O6S and a molecular weight of 434.47 g/mol. Its IUPAC name is (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methoxyphenyl]prop-2-enoic acid
PubChem CID78323010
Molecular FormulaC24H18O6S
Molecular Weight434.47 g/mol
Exact Mass434.08
IUPAC Name(E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)ccc1/C=C/C(=O)O
InChIInChI=1S/C24H18O6S/c1-29-20-13-18(9-4-14(20)5-11-22(27)28)30-23-19-10-8-17(26)12-21(19)31-24(23)15-2-6-16(25)7-3-15/h2-13,25-26H,1H3,(H,27,28)/b11-5+
InChIKeyYRZJZZYDSIXSAU-VZUCSPMQSA-N
XLogP5.88
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methoxyphenyl]prop-2-enoic acid (CID 78323010) is (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methoxyphenyl]prop-2-enoic acid is COc1cc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methoxyphenyl]prop-2-enoic acid?
The InChIKey is YRZJZZYDSIXSAU-VZUCSPMQSA-N. The full InChI is InChI=1S/C24H18O6S/c1-29-20-13-18(9-4-14(20)5-11-22(27)28)30-23-19-10-8-17(26)12-21(19)31-24(23)15-2-6-16(25)7-3-15/h2-13,25-26H,1H3,(H,27,28)/b11-5+.
What are the key properties of (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methoxyphenyl]prop-2-enoic acid has a molecular weight of 434.47 g/mol, XLogP of 5.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 78323010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).