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

C25H16F2O4S — CID 167440134

IUPAC(E)-3-[4-[[6-fluoro-2-(4-fluoro-2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1cc(F)ccc1C(=O)c1sc2cc(F)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C25H16F2O4S/c1-14-12-16(26)5-9-19(14)23(30)25-24(20-10-6-17(27)13-21(20)32-25)31-18-7-2-15(3-8-18)4-11-22(28)29/h2-13H,1H3,(H,28,29)/b11-4+
InChIKeyIXGWYFDWRFHSDJ-NYYWCZLTSA-N
MW450.46 g/mol
LogP6.61
Rot. Bonds6

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

(E)-3-[4-[[6-fluoro-2-(4-fluoro-2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 167440134) has the molecular formula C25H16F2O4S and a molecular weight of 450.46 g/mol. Its IUPAC name is (E)-3-[4-[[6-fluoro-2-(4-fluoro-2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[6-fluoro-2-(4-fluoro-2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID167440134
Molecular FormulaC25H16F2O4S
Molecular Weight450.46 g/mol
Exact Mass450.07
IUPAC Name(E)-3-[4-[[6-fluoro-2-(4-fluoro-2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1cc(F)ccc1C(=O)c1sc2cc(F)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C25H16F2O4S/c1-14-12-16(26)5-9-19(14)23(30)25-24(20-10-6-17(27)13-21(20)32-25)31-18-7-2-15(3-8-18)4-11-22(28)29/h2-13H,1H3,(H,28,29)/b11-4+
InChIKeyIXGWYFDWRFHSDJ-NYYWCZLTSA-N
XLogP6.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 56.61
H-Bond Donors ≤ 51
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-[[6-fluoro-2-(4-fluoro-2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-fluoro-2-(4-fluoro-2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 167440134) is (E)-3-[4-[[6-fluoro-2-(4-fluoro-2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-fluoro-2-(4-fluoro-2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-fluoro-2-(4-fluoro-2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is Cc1cc(F)ccc1C(=O)c1sc2cc(F)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[6-fluoro-2-(4-fluoro-2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is IXGWYFDWRFHSDJ-NYYWCZLTSA-N. The full InChI is InChI=1S/C25H16F2O4S/c1-14-12-16(26)5-9-19(14)23(30)25-24(20-10-6-17(27)13-21(20)32-25)31-18-7-2-15(3-8-18)4-11-22(28)29/h2-13H,1H3,(H,28,29)/b11-4+.
What are the key properties of (E)-3-[4-[[6-fluoro-2-(4-fluoro-2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[6-fluoro-2-(4-fluoro-2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 450.46 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[6-fluoro-2-(4-fluoro-2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 167440134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).