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

C24H14F2O4S — CID 167440113

IUPAC(E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]-2-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccccc3)sc3cc(F)ccc23)cc1F
InChIInChI=1S/C24H14F2O4S/c25-16-8-10-18-20(12-16)31-24(22(29)15-4-2-1-3-5-15)23(18)30-17-9-6-14(19(26)13-17)7-11-21(27)28/h1-13H,(H,27,28)/b11-7+
InChIKeyILDMFBAKMSYUBD-YRNVUSSQSA-N
MW436.44 g/mol
LogP6.30
Rot. Bonds6

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

(E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]-2-fluorophenyl]prop-2-enoic acid (PubChem CID 167440113) has the molecular formula C24H14F2O4S and a molecular weight of 436.44 g/mol. Its IUPAC name is (E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]-2-fluorophenyl]prop-2-enoic acid
PubChem CID167440113
Molecular FormulaC24H14F2O4S
Molecular Weight436.44 g/mol
Exact Mass436.06
IUPAC Name(E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]-2-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccccc3)sc3cc(F)ccc23)cc1F
InChIInChI=1S/C24H14F2O4S/c25-16-8-10-18-20(12-16)31-24(22(29)15-4-2-1-3-5-15)23(18)30-17-9-6-14(19(26)13-17)7-11-21(27)28/h1-13H,(H,27,28)/b11-7+
InChIKeyILDMFBAKMSYUBD-YRNVUSSQSA-N
XLogP6.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.44
LogP ≤ 56.30
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-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]-2-fluorophenyl]prop-2-enoic acid (CID 167440113) is (E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]-2-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccccc3)sc3cc(F)ccc23)cc1F.
What is the InChIKey of (E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is ILDMFBAKMSYUBD-YRNVUSSQSA-N. The full InChI is InChI=1S/C24H14F2O4S/c25-16-8-10-18-20(12-16)31-24(22(29)15-4-2-1-3-5-15)23(18)30-17-9-6-14(19(26)13-17)7-11-21(27)28/h1-13H,(H,27,28)/b11-7+.
What are the key properties of (E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]-2-fluorophenyl]prop-2-enoic acid?
(E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 436.44 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 167440113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).