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

C24H17FO4S — CID 78321758

IUPAC(E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C24H17FO4S/c1-14-12-16(25)5-9-19(14)24-23(20-10-6-17(26)13-21(20)30-24)29-18-7-2-15(3-8-18)4-11-22(27)28/h2-13,26H,1H3,(H,27,28)/b11-4+
InChIKeyPSVTZBLEFONQPD-NYYWCZLTSA-N
MW420.46 g/mol
LogP6.61
Rot. Bonds5

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

(E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 78321758) has the molecular formula C24H17FO4S and a molecular weight of 420.46 g/mol. Its IUPAC name is (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID78321758
Molecular FormulaC24H17FO4S
Molecular Weight420.46 g/mol
Exact Mass420.08
IUPAC Name(E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C24H17FO4S/c1-14-12-16(25)5-9-19(14)24-23(20-10-6-17(26)13-21(20)30-24)29-18-7-2-15(3-8-18)4-11-22(27)28/h2-13,26H,1H3,(H,27,28)/b11-4+
InChIKeyPSVTZBLEFONQPD-NYYWCZLTSA-N
XLogP6.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 56.61
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-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 78321758) is (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is Cc1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is PSVTZBLEFONQPD-NYYWCZLTSA-N. The full InChI is InChI=1S/C24H17FO4S/c1-14-12-16(25)5-9-19(14)24-23(20-10-6-17(26)13-21(20)30-24)29-18-7-2-15(3-8-18)4-11-22(27)28/h2-13,26H,1H3,(H,27,28)/b11-4+.
What are the key properties of (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 420.46 g/mol, XLogP of 6.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 78321758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).