(E)-3-[4-[[2-(2-ethoxy-4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

C25H19FO5S — CID 118574958

IUPAC(E)-3-[4-[[2-(2-ethoxy-4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCCOc1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C25H19FO5S/c1-2-30-21-13-16(26)6-10-19(21)25-24(20-11-7-17(27)14-22(20)32-25)31-18-8-3-15(4-9-18)5-12-23(28)29/h3-14,27H,2H2,1H3,(H,28,29)/b12-5+
InChIKeyKBHJWBVCJABFAZ-LFYBBSHMSA-N
MW450.49 g/mol
LogP6.70
Rot. Bonds7

About (E)-3-[4-[[2-(2-ethoxy-4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-(2-ethoxy-4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 118574958) has the molecular formula C25H19FO5S and a molecular weight of 450.49 g/mol. Its IUPAC name is (E)-3-[4-[[2-(2-ethoxy-4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(2-ethoxy-4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID118574958
Molecular FormulaC25H19FO5S
Molecular Weight450.49 g/mol
Exact Mass450.09
IUPAC Name(E)-3-[4-[[2-(2-ethoxy-4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCCOc1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C25H19FO5S/c1-2-30-21-13-16(26)6-10-19(21)25-24(20-11-7-17(27)14-22(20)32-25)31-18-8-3-15(4-9-18)5-12-23(28)29/h3-14,27H,2H2,1H3,(H,28,29)/b12-5+
InChIKeyKBHJWBVCJABFAZ-LFYBBSHMSA-N
XLogP6.70
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-(2-ethoxy-4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(2-ethoxy-4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 118574958) is (E)-3-[4-[[2-(2-ethoxy-4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(2-ethoxy-4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(2-ethoxy-4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is CCOc1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[2-(2-ethoxy-4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is KBHJWBVCJABFAZ-LFYBBSHMSA-N. The full InChI is InChI=1S/C25H19FO5S/c1-2-30-21-13-16(26)6-10-19(21)25-24(20-11-7-17(27)14-22(20)32-25)31-18-8-3-15(4-9-18)5-12-23(28)29/h3-14,27H,2H2,1H3,(H,28,29)/b12-5+.
What are the key properties of (E)-3-[4-[[2-(2-ethoxy-4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-(2-ethoxy-4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 450.49 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(2-ethoxy-4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118574958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).