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

C24H14F2O4S — CID 167440107

IUPAC(E)-3-[4-[[6-fluoro-2-(3-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3cccc(F)c3)sc3cc(F)ccc23)cc1
InChIInChI=1S/C24H14F2O4S/c25-16-3-1-2-15(12-16)22(29)24-23(19-10-7-17(26)13-20(19)31-24)30-18-8-4-14(5-9-18)6-11-21(27)28/h1-13H,(H,27,28)/b11-6+
InChIKeyYCJFFVDIAZISNS-IZZDOVSWSA-N
MW436.44 g/mol
LogP6.30
Rot. Bonds6

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

(E)-3-[4-[[6-fluoro-2-(3-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 167440107) has the molecular formula C24H14F2O4S and a molecular weight of 436.44 g/mol. Its IUPAC name is (E)-3-[4-[[6-fluoro-2-(3-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[6-fluoro-2-(3-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID167440107
Molecular FormulaC24H14F2O4S
Molecular Weight436.44 g/mol
Exact Mass436.06
IUPAC Name(E)-3-[4-[[6-fluoro-2-(3-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3cccc(F)c3)sc3cc(F)ccc23)cc1
InChIInChI=1S/C24H14F2O4S/c25-16-3-1-2-15(12-16)22(29)24-23(19-10-7-17(26)13-20(19)31-24)30-18-8-4-14(5-9-18)6-11-21(27)28/h1-13H,(H,27,28)/b11-6+
InChIKeyYCJFFVDIAZISNS-IZZDOVSWSA-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-[[6-fluoro-2-(3-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-fluoro-2-(3-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 167440107) is (E)-3-[4-[[6-fluoro-2-(3-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-fluoro-2-(3-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-fluoro-2-(3-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3cccc(F)c3)sc3cc(F)ccc23)cc1.
What is the InChIKey of (E)-3-[4-[[6-fluoro-2-(3-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is YCJFFVDIAZISNS-IZZDOVSWSA-N. The full InChI is InChI=1S/C24H14F2O4S/c25-16-3-1-2-15(12-16)22(29)24-23(19-10-7-17(26)13-20(19)31-24)30-18-8-4-14(5-9-18)6-11-21(27)28/h1-13H,(H,27,28)/b11-6+.
What are the key properties of (E)-3-[4-[[6-fluoro-2-(3-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[6-fluoro-2-(3-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]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-[[6-fluoro-2-(3-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 167440107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).