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

C25H19FO4S — CID 90372437

IUPAC(E)-3-[4-[[2-[2-(1-fluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCC(F)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C25H19FO4S/c1-15(26)19-4-2-3-5-20(19)25-24(21-12-9-17(27)14-22(21)31-25)30-18-10-6-16(7-11-18)8-13-23(28)29/h2-15,27H,1H3,(H,28,29)/b13-8+
InChIKeyDHWBAZRVHBIWTR-MDWZMJQESA-N
MW434.49 g/mol
LogP7.19
Rot. Bonds6

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

(E)-3-[4-[[2-[2-(1-fluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 90372437) has the molecular formula C25H19FO4S and a molecular weight of 434.49 g/mol. Its IUPAC name is (E)-3-[4-[[2-[2-(1-fluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[2-(1-fluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID90372437
Molecular FormulaC25H19FO4S
Molecular Weight434.49 g/mol
Exact Mass434.10
IUPAC Name(E)-3-[4-[[2-[2-(1-fluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCC(F)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C25H19FO4S/c1-15(26)19-4-2-3-5-20(19)25-24(21-12-9-17(27)14-22(21)31-25)30-18-10-6-16(7-11-18)8-13-23(28)29/h2-15,27H,1H3,(H,28,29)/b13-8+
InChIKeyDHWBAZRVHBIWTR-MDWZMJQESA-N
XLogP7.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1-fluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[2-(1-fluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 90372437) is (E)-3-[4-[[2-[2-(1-fluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[2-(1-fluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[2-(1-fluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is CC(F)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[2-[2-(1-fluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is DHWBAZRVHBIWTR-MDWZMJQESA-N. The full InChI is InChI=1S/C25H19FO4S/c1-15(26)19-4-2-3-5-20(19)25-24(21-12-9-17(27)14-22(21)31-25)30-18-10-6-16(7-11-18)8-13-23(28)29/h2-15,27H,1H3,(H,28,29)/b13-8+.
What are the key properties of (E)-3-[4-[[2-[2-(1-fluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[2-(1-fluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 434.49 g/mol, XLogP of 7.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[2-(1-fluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 90372437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).